rdkit/Code/MinimalLib/jswrapper.cpp

//
//
//  Copyright (C) 2019-2021 Greg Landrum and other RDKit contributors
//
//   @@ All Rights Reserved @@
//  This file is part of the RDKit.
//  The contents are covered by the terms of the BSD license
//  which is included in the file license.txt, found at the root
//  of the RDKit source tree.
//
#include <emscripten.h>
#include <emscripten/val.h>
#include <emscripten/bind.h>
#include "minilib.h"
#include "common_defs.h"
#include <GraphMol/MolDraw2D/MolDraw2D.h>
#include <GraphMol/MolDraw2D/MolDraw2DUtils.h>
#include <GraphMol/MolDraw2D/MolDraw2DJS.h>
#if defined(RDK_BUILD_MINIMAL_LIB_MOLZIP) && \
    defined(RDK_BUILD_MINIMAL_LIB_RGROUPDECOMP)
#include <GraphMol/ChemTransforms/MolFragmenter.h>
#include <GraphMol/ChemTransforms/MolFragmenterJSONParser.h>
#endif
using namespace RDKit;

namespace {
const emscripten::val JSMolObj() {
  static const auto JSMOL = emscripten::val::module_property("Mol");
  return JSMOL;
}

const emscripten::val JSMolListObj() {
  static const auto JSMOLLIST = emscripten::val::module_property("MolList");
  return JSMOLLIST;
}

const emscripten::val ObjectObj() {
  static const auto OBJECT = emscripten::val::global("Object");
  return OBJECT;
}

class JSDrawerFromDetails : public MinimalLib::DrawerFromDetails {
 public:
  JSDrawerFromDetails(const emscripten::val &ctx, int w = -1, int h = -1,
                      const std::string &details = std::string()) {
    init(w, h, details);
    d_ctx = ctx;
  }

 private:
  MolDraw2DJS &drawer() const {
    PRECONDITION(d_drawer, "d_drawer must not be null");
    return *d_drawer;
  };
  void initDrawer(const MinimalLib::DrawingDetails &drawingDetails) {
    d_drawer.reset(new MolDraw2DJS(drawingDetails.width, drawingDetails.height,
                                   d_ctx, drawingDetails.panelWidth,
                                   drawingDetails.panelHeight,
                                   drawingDetails.noFreetype));
    updateDrawerParamsFromJSON();
  }
  std::string finalizeDrawing() { return createDrawingResult(""); }
  std::unique_ptr<MolDraw2DJS> d_drawer;
  emscripten::val d_ctx;
};

std::string draw_to_canvas_with_offset(JSMolBase &self, emscripten::val canvas,
                                       int offsetx, int offsety, int width,
                                       int height) {
  auto ctx = canvas.call<emscripten::val>("getContext", std::string("2d"));
  if (width < 0) {
    width = canvas["width"].as<int>();
  }
  if (height < 0) {
    height = canvas["height"].as<int>();
  }
  std::unique_ptr<MolDraw2DJS> d2d(new MolDraw2DJS(width, height, ctx));
  d2d->setOffset(offsetx, offsety);
  MolDraw2DUtils::prepareAndDrawMolecule(*d2d, self.get());
  return "";
}

std::string draw_to_canvas(JSMolBase &self, emscripten::val canvas, int width,
                           int height) {
  return draw_to_canvas_with_offset(self, canvas, 0, 0, width, height);
}

std::string draw_to_canvas_with_highlights(JSMolBase &self,
                                           emscripten::val canvas,
                                           const std::string &details) {
  auto ctx = canvas.call<emscripten::val>("getContext", std::string("2d"));
  int width = canvas["width"].as<int>();
  int height = canvas["height"].as<int>();
  JSDrawerFromDetails jsDrawer(ctx, width, height, details);
  return jsDrawer.draw_mol(self.get());
}

#ifdef RDK_BUILD_MINIMAL_LIB_RXN
std::string draw_rxn_to_canvas_with_offset(JSReaction &self,
                                           emscripten::val canvas, int offsetx,
                                           int offsety, int width, int height) {
  if (!self.d_rxn) {
    return "no reaction";
  }
  auto ctx = canvas.call<emscripten::val>("getContext", std::string("2d"));
  if (width < 0) {
    width = canvas["width"].as<int>();
  }
  if (height < 0) {
    height = canvas["height"].as<int>();
  }
  std::unique_ptr<MolDraw2DJS> d2d(new MolDraw2DJS(width, height, ctx));
  d2d->setOffset(offsetx, offsety);
  d2d->drawReaction(*self.d_rxn);
  return "";
}

std::string draw_rxn_to_canvas(JSReaction &self, emscripten::val canvas,
                               int width, int height) {
  return draw_rxn_to_canvas_with_offset(self, canvas, 0, 0, width, height);
}

std::string draw_rxn_to_canvas_with_highlights(JSReaction &self,
                                               emscripten::val canvas,
                                               const std::string &details) {
  if (!self.d_rxn) {
    return "no reaction";
  }

  auto ctx = canvas.call<emscripten::val>("getContext", std::string("2d"));
  int w = canvas["width"].as<int>();
  int h = canvas["height"].as<int>();
  JSDrawerFromDetails jsDrawer(ctx, w, h, details);
  return jsDrawer.draw_rxn(*self.d_rxn);
}
#endif

JSMolBase *get_mol_no_details(const std::string &input) {
  return get_mol(input, std::string());
}

#ifdef RDK_BUILD_MINIMAL_LIB_MCS
std::string get_mcs_as_json_no_details(const JSMolList &mols) {
  return get_mcs_as_json(mols, std::string());
}

JSMolBase *get_mcs_as_mol_no_details(const JSMolList &mols) {
  return get_mcs_as_mol(mols, std::string());
}

std::string get_mcs_as_smarts_no_details(const JSMolList &mols) {
  return get_mcs_as_smarts(mols, std::string());
}
#endif

#ifdef RDK_BUILD_MINIMAL_LIB_MOLZIP
JSMolBase *molzip_no_details_helper(const JSMolBase &a, const JSMolBase &b) {
  return molzip(a, b, std::string());
}

#ifdef RDK_BUILD_MINIMAL_LIB_RGROUPDECOMP
JSMolBase *molzip_rgd_row_helper(const emscripten::val &rgdRow,
                                 const std::string &details_json) {
  auto rlabelsAsVal = ObjectObj().call<emscripten::val>("keys", rgdRow);
  auto rlabels = emscripten::vecFromJSArray<std::string>(rlabelsAsVal);
  if (rlabels.empty()) {
    return nullptr;
  }
  bool dynamicCastOk = true;
  std::map<std::string, ROMOL_SPTR> molzipRow;
  for (const auto &rlabel : rlabels) {
    auto jsMolAsVal = rgdRow[rlabel];
    if (!jsMolAsVal.instanceof (JSMolObj())) {
      return nullptr;
    }
    auto jsMolShared = dynamic_cast<JSMolShared *>(
        jsMolAsVal.as<JSMolBase *>(emscripten::allow_raw_pointers()));
    if (!jsMolShared) {
      dynamicCastOk = false;
      return nullptr;
    }
    molzipRow.emplace(rlabel, jsMolShared->get_sptr());
  }
  MolzipParams params;
  parseMolzipParametersJSON(params, details_json.c_str());
  auto res = RDKit::molzip(molzipRow, params);
  return new JSMol(new RWMol(*res));
}

JSMolBase *molzip_no_details_rgd_row_helper(const emscripten::val &rgdRow) {
  return molzip_rgd_row_helper(rgdRow, std::string());
}

JSMolBase *molzip_2params_helper(const emscripten::val &param1,
                                 const emscripten::val &param2) {
  JSMolBase *res = nullptr;
  static const auto JSMOL = emscripten::val::module_property("Mol");
  if (param1.instanceof (JSMolObj()) && param2.instanceof (JSMolObj())) {
    const auto aJsMolPtr =
        param1.as<JSMolBase *>(emscripten::allow_raw_pointers());
    const auto bJsMolPtr =
        param2.as<JSMolBase *>(emscripten::allow_raw_pointers());
    if (aJsMolPtr && bJsMolPtr) {
      res = molzip_no_details_helper(*aJsMolPtr, *bJsMolPtr);
    }
  } else if (!param1.instanceof
             (JSMolObj()) && param2.typeOf().as<std::string>() == "string") {
    auto details_json = param2.as<std::string>();
    res = molzip_rgd_row_helper(param1, details_json);
  }
  return res;
}
#endif
#endif

emscripten::val binary_string_to_uint8array(const std::string &pkl) {
  emscripten::val view(emscripten::typed_memory_view(
      pkl.size(), reinterpret_cast<const unsigned char *>(pkl.c_str())));
  auto res = emscripten::val::global("Uint8Array").new_(pkl.size());
  res.call<void>("set", view);
  return res;
}

emscripten::val uint_vector_to_uint32array(
    const std::vector<unsigned int> &vec) {
  auto res = emscripten::val::global("Uint32Array").new_(vec.size());
  if (!vec.empty()) {
    emscripten::val view(emscripten::typed_memory_view(
        vec.size(), reinterpret_cast<const unsigned int *>(vec.data())));
    res.call<void>("set", view);
  }
  return res;
}

emscripten::val get_as_uint8array(const JSMolBase &self,
                                  const std::string &details) {
  return binary_string_to_uint8array(self.get_pickle(details));
}

emscripten::val get_as_uint8array_no_details(const JSMolBase &self) {
  return binary_string_to_uint8array(self.get_pickle());
}

JSMolBase *get_mol_from_uint8array(const emscripten::val &pklAsUInt8Array) {
  return get_mol_from_pickle(pklAsUInt8Array.as<std::string>());
}

#ifdef RDK_BUILD_MINIMAL_LIB_RXN
JSReaction *get_rxn_no_details(const std::string &input) {
  return get_rxn(input, std::string());
}
#endif

std::string generate_aligned_coords_helper(JSMolBase &self,
                                           const JSMolBase &templateMol,
                                           const emscripten::val &param) {
  if (param.typeOf().as<std::string>() != "string") {
    throw std::runtime_error(
        "generate_aligned_coords expects a JSON string parameter");
  }
  return self.generate_aligned_coords(templateMol, param.as<std::string>());
}

emscripten::val get_morgan_fp_as_uint8array(const JSMolBase &self,
                                            const std::string &details) {
  auto fp = self.get_morgan_fp_as_binary_text(details);
  return binary_string_to_uint8array(fp);
}

emscripten::val get_morgan_fp_as_uint8array(const JSMolBase &self) {
  return get_morgan_fp_as_uint8array(self, "{}");
}

std::string parse_pattern_fp_param(const emscripten::val &param,
                                   const std::string &funcName) {
  std::string details;
  if (param.typeOf().as<std::string>() == "string") {
    details = param.as<std::string>();
  } else {
    throw std::runtime_error(
        (funcName + " expects a JSON string as parameter").c_str());
  }
  return details;
}

std::string get_pattern_fp_helper(const JSMolBase &self,
                                  const emscripten::val &param) {
  auto details = parse_pattern_fp_param(param, "get_pattern_fp");
  return self.get_pattern_fp(details);
}

emscripten::val get_pattern_fp_as_uint8array_helper(
    const JSMolBase &self, const emscripten::val &param) {
  auto details = parse_pattern_fp_param(param, "get_pattern_fp_as_uint8array");
  auto fp = self.get_pattern_fp_as_binary_text(details);
  return binary_string_to_uint8array(fp);
}

emscripten::val get_pattern_fp_as_uint8array(const JSMolBase &self) {
  auto fp = self.get_pattern_fp_as_binary_text("{}");
  return binary_string_to_uint8array(fp);
}

emscripten::val get_topological_torsion_fp_as_uint8array(
    const JSMolBase &self, const std::string &details) {
  auto fp = self.get_topological_torsion_fp_as_binary_text(details);
  return binary_string_to_uint8array(fp);
}

emscripten::val get_topological_torsion_fp_as_uint8array(
    const JSMolBase &self) {
  return get_topological_torsion_fp_as_uint8array(self, "{}");
}

emscripten::val get_rdkit_fp_as_uint8array(const JSMolBase &self,
                                           const std::string &details) {
  auto fp = self.get_rdkit_fp_as_binary_text(details);
  return binary_string_to_uint8array(fp);
}

emscripten::val get_rdkit_fp_as_uint8array(const JSMolBase &self) {
  return get_rdkit_fp_as_uint8array(self, "{}");
}

emscripten::val get_atom_pair_fp_as_uint8array(const JSMolBase &self,
                                               const std::string &details) {
  auto fp = self.get_atom_pair_fp_as_binary_text(details);
  return binary_string_to_uint8array(fp);
}

emscripten::val get_atom_pair_fp_as_uint8array(const JSMolBase &self) {
  return get_atom_pair_fp_as_uint8array(self, "{}");
}

emscripten::val get_maccs_fp_as_uint8array(const JSMolBase &self) {
  auto fp = self.get_maccs_fp_as_binary_text();
  return binary_string_to_uint8array(fp);
}

emscripten::val get_frags_helper(const JSMolBase &self,
                                 const std::string &details) {
  auto res = self.get_frags(details);
  auto obj = emscripten::val::object();
  obj.set("molList", emscripten::val(res.first, emscripten::allow_raw_pointers()));
  obj.set("mappings", res.second);
  return obj;
}

emscripten::val get_frags_helper(const JSMolBase &self) {
  return get_frags_helper(self, "{}");
}

#ifdef RDK_BUILD_MINIMAL_LIB_SUBSTRUCTLIBRARY
int add_trusted_smiles_and_pattern_fp_helper(
    JSSubstructLibrary &self, const std::string &smi,
    const emscripten::val &patternFpAsUInt8Array) {
  return self.add_trusted_smiles_and_pattern_fp(
      smi, patternFpAsUInt8Array.as<std::string>());
}

emscripten::val get_pattern_fp_as_uint8array_from_sslib(
    const JSSubstructLibrary &self, unsigned int i) {
  return binary_string_to_uint8array(self.get_pattern_fp(i));
}

emscripten::val get_matches_as_uint32array(const JSSubstructLibrary &self,
                                           const JSMolBase &q,
                                           bool useChirality, int numThreads,
                                           int maxResults) {
  auto indices = self.d_sslib->size()
                     ? self.d_sslib->getMatches(q.get(), true, useChirality,
                                                false, numThreads, maxResults)
                     : std::vector<unsigned int>();
  return uint_vector_to_uint32array(indices);
}

emscripten::val get_matches_as_uint32array(const JSSubstructLibrary &self,
                                           const JSMolBase &q, int maxResults) {
  return get_matches_as_uint32array(self, q, self.d_defaultUseChirality,
                                    self.d_defaultNumThreads, maxResults);
}

emscripten::val get_matches_as_uint32array(const JSSubstructLibrary &self,
                                           const JSMolBase &q) {
  return get_matches_as_uint32array(self, q, self.d_defaultUseChirality,
                                    self.d_defaultNumThreads,
                                    self.d_defaultMaxResults);
}
#endif

#ifdef RDK_BUILD_AVALON_SUPPORT
emscripten::val get_avalon_fp_as_uint8array(const JSMolBase &self,
                                            const std::string &details) {
  auto fp = self.get_avalon_fp_as_binary_text(details);
  return binary_string_to_uint8array(fp);
}

emscripten::val get_avalon_fp_as_uint8array(const JSMolBase &self) {
  return get_avalon_fp_as_uint8array(self, "{}");
}
#endif

emscripten::val add_to_png_blob_helper(const JSMolBase &self,
                                       const std::string &pngString,
                                       const std::string &details) {
  auto updatedPngString = self.add_to_png_blob(pngString, details);
  return binary_string_to_uint8array(updatedPngString);
}

emscripten::val add_to_png_blob_helper(const JSMolBase &self,
                                       const std::string &pngString) {
  return add_to_png_blob_helper(self, pngString, "");
}

JSMolBase *get_mol_from_png_blob_helper(const emscripten::val &pngAsUInt8Array,
                                        const std::string &details) {
  auto pngString = pngAsUInt8Array.as<std::string>();
  return get_mol_from_png_blob(pngString, details);
}

JSMolBase *get_mol_from_png_blob_no_details_helper(
    const emscripten::val &pngAsUInt8Array) {
  return get_mol_from_png_blob_helper(pngAsUInt8Array, "");
}

JSMolList *get_mols_from_png_blob_helper(const emscripten::val &pngAsUInt8Array,
                                         const std::string &details) {
  return get_mols_from_png_blob(pngAsUInt8Array.as<std::string>(), details);
}

JSMolList *get_mols_from_png_blob_no_details_helper(
    const emscripten::val &pngAsUInt8Array) {
  return get_mols_from_png_blob_helper(pngAsUInt8Array, "");
}

emscripten::val get_coords_helper(const JSMolBase &self) {
  static const char *PUSH = "push";
  auto res = emscripten::val::array();
  for (const auto &pt : self.get_coords()) {
    auto xyz = emscripten::val::array();
    xyz.call<void>(PUSH, pt.x);
    xyz.call<void>(PUSH, pt.y);
    xyz.call<void>(PUSH, pt.z);
    res.call<void>(PUSH, xyz);
  }
  return res;
}
#ifdef RDK_BUILD_MINIMAL_LIB_MMPA
emscripten::val get_mmpa_frags_helper(const JSMolBase &self,
                                      unsigned int minCuts,
                                      unsigned int maxCuts,
                                      unsigned int maxCutBonds) {
  auto obj = emscripten::val::object();
  auto pairs = self.get_mmpa_frags(minCuts, maxCuts, maxCutBonds);
  obj.set("cores", emscripten::val(pairs.first, emscripten::allow_raw_pointers()));
  obj.set("sidechains", emscripten::val(pairs.second, emscripten::allow_raw_pointers()));
  return obj;
}
#endif
// cols is RGroupColumns, which maps R group names (including Core) to vectors
// of R groups (or cores) rows is RGroupRows, which is a vector of maps, each
// mapping a single R group name (including Core) to a single R group (or core)
#ifdef RDK_BUILD_MINIMAL_LIB_RGROUPDECOMP
JSRGroupDecomposition *get_rgd_helper(
    const emscripten::val &singleOrMultipleCores,
    const std::string &details_json) {
  JSRGroupDecomposition *res = nullptr;
  if (singleOrMultipleCores.instanceof (JSMolObj())) {
    const auto jsMolPtr =
        singleOrMultipleCores.as<JSMolBase *>(emscripten::allow_raw_pointers());
    if (jsMolPtr) {
      res = new JSRGroupDecomposition(*jsMolPtr, details_json);
    }
  } else if (singleOrMultipleCores.instanceof (JSMolListObj())) {
    const auto jsMolListPtr =
        singleOrMultipleCores.as<JSMolList *>(emscripten::allow_raw_pointers());
    if (jsMolListPtr) {
      res = new JSRGroupDecomposition(*jsMolListPtr, details_json);
    }
  }
  return res;
}

JSRGroupDecomposition *get_rgd_no_details_helper(
    const emscripten::val &singleOrMultipleCores) {
  return get_rgd_helper(singleOrMultipleCores, "");
}

emscripten::val get_rgroups_as_cols_helper(const JSRGroupDecomposition &self) {
  auto cols = self.getRGroupsAsColumns();
  auto obj = emscripten::val::object();

  for (auto &rlabelJSMolListPair : cols) {
    obj.set(std::move(rlabelJSMolListPair.first),
            emscripten::val(rlabelJSMolListPair.second.release(),
                            emscripten::allow_raw_pointers()));
  }

  return obj;
}

emscripten::val get_rgroups_as_rows_helper(const JSRGroupDecomposition &self) {
  auto rows = self.getRGroupsAsRows();
  auto arr = emscripten::val::array();

  for (auto &row : rows) {
    auto obj = emscripten::val::object();
    for (auto &rlabelJSMolPair : row) {
      obj.set(std::move(rlabelJSMolPair.first),
              emscripten::val(rlabelJSMolPair.second.release(),
                              emscripten::allow_raw_pointers()));
    }
    arr.call<void>("push", std::move(obj));
  }

  return arr;
}
#endif

void enable_logging_all() { enable_logging("rdApp.*"); }

void disable_logging_all() { disable_logging("rdApp.*"); }

}  // namespace

using namespace emscripten;
EMSCRIPTEN_BINDINGS(RDKit_minimal) {
  register_vector<std::string>("StringList");
  register_vector<JSMolList *>("JSMolListList");

  class_<JSMolBase>("Mol")
      .function("is_valid", &JSMolBase::is_valid)
      .function("has_coords", &JSMolBase::has_coords)
      .function("get_smiles",
                select_overload<std::string() const>(&JSMolBase::get_smiles))
      .function("get_smiles",
                select_overload<std::string(const std::string &) const>(
                    &JSMolBase::get_smiles))
      .function("get_cxsmiles",
                select_overload<std::string() const>(&JSMolBase::get_cxsmiles))
      .function("get_cxsmiles",
                select_overload<std::string(const std::string &) const>(
                    &JSMolBase::get_cxsmiles))
      .function("get_smarts",
                select_overload<std::string() const>(&JSMolBase::get_smarts))
      .function("get_smarts",
                select_overload<std::string(const std::string &) const>(
                    &JSMolBase::get_smarts))
      .function("get_cxsmarts",
                select_overload<std::string() const>(&JSMolBase::get_cxsmarts))
      .function("get_cxsmarts",
                select_overload<std::string(const std::string &) const>(
                    &JSMolBase::get_cxsmarts))
      .function("get_molblock",
                select_overload<std::string() const>(&JSMolBase::get_molblock))
      .function("get_molblock",
                select_overload<std::string(const std::string &) const>(
                    &JSMolBase::get_molblock))
      .function("get_v3Kmolblock", select_overload<std::string() const>(
                                       &JSMolBase::get_v3Kmolblock))
      .function("get_v3Kmolblock",
                select_overload<std::string(const std::string &) const>(
                    &JSMolBase::get_v3Kmolblock))
      .function("get_v2Kmolblock", select_overload<std::string() const>(
                                       &JSMolBase::get_v2Kmolblock))
      .function("get_v2Kmolblock",
                select_overload<std::string(const std::string &) const>(
                    &JSMolBase::get_v2Kmolblock))
      .function("get_as_uint8array", &get_as_uint8array)
      .function("get_as_uint8array", &get_as_uint8array_no_details)
#ifdef RDK_BUILD_INCHI_SUPPORT
      .function("get_inchi",
                select_overload<std::string(const std::string &) const>(
                    &JSMolBase::get_inchi))
      .function("get_inchi",
                select_overload<std::string() const>(&JSMolBase::get_inchi))
#endif
      .function("get_json", &JSMolBase::get_json)
      .function("get_svg",
                select_overload<std::string() const>(&JSMolBase::get_svg))
      .function("get_svg", select_overload<std::string(int, int) const>(
                               &JSMolBase::get_svg))

      .function("get_svg_with_highlights", &JSMolBase::get_svg_with_highlights)
      .function("combine_with", select_overload<std::string(const JSMolBase &)>(
                                    &JSMolBase::combine_with))
      .function(
          "combine_with",
          select_overload<std::string(const JSMolBase &, const std::string &)>(
              &JSMolBase::combine_with))
#ifdef __EMSCRIPTEN__
      .function("draw_to_canvas_with_offset", &draw_to_canvas_with_offset)
      .function("draw_to_canvas", &draw_to_canvas)
      .function("draw_to_canvas_with_highlights",
                &draw_to_canvas_with_highlights)
      .function("generate_aligned_coords",
                select_overload<std::string(JSMolBase &, const JSMolBase &,
                                            const val &)>(
                    generate_aligned_coords_helper))
      .function(
          "get_morgan_fp_as_uint8array",
          select_overload<val(const JSMolBase &)>(get_morgan_fp_as_uint8array))
      .function("get_morgan_fp_as_uint8array",
                select_overload<val(const JSMolBase &, const std::string &)>(
                    get_morgan_fp_as_uint8array))
      .function("get_pattern_fp",
                select_overload<std::string(const JSMolBase &, const val &)>(
                    get_pattern_fp_helper))
      .function(
          "get_pattern_fp_as_uint8array",
          select_overload<val(const JSMolBase &)>(get_pattern_fp_as_uint8array))
      .function("get_pattern_fp_as_uint8array",
                select_overload<val(const JSMolBase &, const val &)>(
                    get_pattern_fp_as_uint8array_helper))
      .function("get_topological_torsion_fp_as_uint8array",
                select_overload<val(const JSMolBase &)>(
                    get_topological_torsion_fp_as_uint8array))
      .function("get_topological_torsion_fp_as_uint8array",
                select_overload<val(const JSMolBase &, const std::string &)>(
                    get_topological_torsion_fp_as_uint8array))
      .function(
          "get_rdkit_fp_as_uint8array",
          select_overload<val(const JSMolBase &)>(get_rdkit_fp_as_uint8array))
      .function("get_rdkit_fp_as_uint8array",
                select_overload<val(const JSMolBase &, const std::string &)>(
                    get_rdkit_fp_as_uint8array))
      .function("get_atom_pair_fp_as_uint8array",
                select_overload<val(const JSMolBase &)>(
                    get_atom_pair_fp_as_uint8array))
      .function("get_atom_pair_fp_as_uint8array",
                select_overload<val(const JSMolBase &, const std::string &)>(
                    get_atom_pair_fp_as_uint8array))
      .function("get_maccs_fp_as_uint8array", &get_maccs_fp_as_uint8array)
      .function("get_frags",
                select_overload<val(const JSMolBase &, const std::string &)>(
                    get_frags_helper),
                allow_raw_pointers())
      .function("get_frags",
                select_overload<val(const JSMolBase &)>(get_frags_helper),
                allow_raw_pointers())
      .function(
          "add_to_png_blob",
          select_overload<emscripten::val(
              const JSMolBase &, const std::string &, const std::string &)>(
              add_to_png_blob_helper))
      .function("add_to_png_blob", select_overload<emscripten::val(
                                       const JSMolBase &, const std::string &)>(
                                       add_to_png_blob_helper))
      .function("get_coords", get_coords_helper)
#ifdef RDK_BUILD_AVALON_SUPPORT
      .function(
          "get_avalon_fp_as_uint8array",
          select_overload<val(const JSMolBase &)>(get_avalon_fp_as_uint8array))
      .function("get_avalon_fp_as_uint8array",
                select_overload<val(const JSMolBase &, const std::string &)>(
                    get_avalon_fp_as_uint8array))
#endif
#endif
      .function("get_substruct_match", &JSMolBase::get_substruct_match)
      .function("get_substruct_matches", &JSMolBase::get_substruct_matches)
      .function("get_descriptors", &JSMolBase::get_descriptors)
      .function("get_morgan_fp",
                select_overload<std::string() const>(&JSMolBase::get_morgan_fp))
      .function("get_morgan_fp",
                select_overload<std::string(const std::string &) const>(
                    &JSMolBase::get_morgan_fp))
      .function("get_pattern_fp", select_overload<std::string() const>(
                                      &JSMolBase::get_pattern_fp))
      .function("get_topological_torsion_fp",
                select_overload<std::string() const>(
                    &JSMolBase::get_topological_torsion_fp))
      .function("get_topological_torsion_fp",
                select_overload<std::string(const std::string &) const>(
                    &JSMolBase::get_topological_torsion_fp))
      .function("get_rdkit_fp",
                select_overload<std::string() const>(&JSMolBase::get_rdkit_fp))
      .function("get_rdkit_fp",
                select_overload<std::string(const std::string &) const>(
                    &JSMolBase::get_rdkit_fp))
      .function("get_atom_pair_fp", select_overload<std::string() const>(
                                        &JSMolBase::get_atom_pair_fp))
      .function("get_atom_pair_fp",
                select_overload<std::string(const std::string &) const>(
                    &JSMolBase::get_atom_pair_fp))
      .function("get_maccs_fp", &JSMolBase::get_maccs_fp)
#ifdef RDK_BUILD_AVALON_SUPPORT
      .function("get_avalon_fp",
                select_overload<std::string() const>(&JSMolBase::get_avalon_fp))
      .function("get_avalon_fp",
                select_overload<std::string(const std::string &) const>(
                    &JSMolBase::get_avalon_fp))
#endif

      // functionality primarily useful in ketcher
      .function("get_stereo_tags", &JSMolBase::get_stereo_tags)
      .function("get_aromatic_form", &JSMolBase::get_aromatic_form)
      .function("convert_to_aromatic_form",
                &JSMolBase::convert_to_aromatic_form)
      .function("get_kekule_form", &JSMolBase::get_kekule_form)
      .function("convert_to_kekule_form", &JSMolBase::convert_to_kekule_form)
      .function("set_new_coords",
                select_overload<bool()>(&JSMolBase::set_new_coords))
      .function("get_new_coords", select_overload<std::string() const>(
                                      &JSMolBase::get_new_coords))
      .function("set_new_coords",
                select_overload<bool(bool)>(&JSMolBase::set_new_coords))
      .function("get_new_coords", select_overload<std::string(bool) const>(
                                      &JSMolBase::get_new_coords))
      .function("has_prop", &JSMolBase::has_prop)
      .function("get_prop_list",
                select_overload<std::vector<std::string>(
                    bool includePrivate, bool includeComputed) const>(
                    &JSMolBase::get_prop_list))
      .function(
          "get_prop_list",
          select_overload<std::vector<std::string>(bool includePrivate) const>(
              &JSMolBase::get_prop_list))
      .function("get_prop_list",
                select_overload<std::vector<std::string>() const>(
                    &JSMolBase::get_prop_list))
      .function(
          "set_prop",
          select_overload<bool(const std::string &, const std::string &, bool)>(
              &JSMolBase::set_prop))
      .function("set_prop",
                select_overload<bool(const std::string &, const std::string &)>(
                    &JSMolBase::set_prop))
      .function("get_prop", &JSMolBase::get_prop)
      .function("clear_prop", &JSMolBase::clear_prop)
      .function(
          "condense_abbreviations",
          select_overload<std::string()>(&JSMolBase::condense_abbreviations))
      .function("condense_abbreviations",
                select_overload<std::string(double, bool)>(
                    &JSMolBase::condense_abbreviations))
      .function("add_hs", &JSMolBase::add_hs)
      .function("add_hs_in_place", &JSMolBase::add_hs_in_place)
      .function("remove_hs",
                select_overload<std::string(const std::string &) const>(
                    &JSMolBase::remove_hs))
      .function("remove_hs",
                select_overload<std::string() const>(&JSMolBase::remove_hs))
      .function("remove_hs_in_place",
                select_overload<bool(const std::string &)>(
                    &JSMolBase::remove_hs_in_place))
      .function("remove_hs_in_place",
                select_overload<bool()>(&JSMolBase::remove_hs_in_place))
      .function("normalize_depiction",
                select_overload<double()>(&JSMolBase::normalize_depiction))
      .function("normalize_depiction",
                select_overload<double(int)>(&JSMolBase::normalize_depiction))
      .function("normalize_depiction", select_overload<double(int, double)>(
                                           &JSMolBase::normalize_depiction))
      .function("straighten_depiction",
                select_overload<void()>(&JSMolBase::straighten_depiction))
      .function("straighten_depiction",
                select_overload<void(bool)>(&JSMolBase::straighten_depiction))
      .function("get_num_atoms", select_overload<unsigned int(bool) const>(
                                     &JSMolBase::get_num_atoms))
      .function("get_num_atoms", select_overload<unsigned int() const>(
                                     &JSMolBase::get_num_atoms))
      .function("get_num_bonds", &JSMolBase::get_num_bonds)
      .function("copy",
                select_overload<JSMolBase *(const JSMolBase &)>(get_mol_copy),
                allow_raw_pointers())
#ifdef RDK_BUILD_MINIMAL_LIB_MMPA
      .function(
          "get_mmpa_frags",
          select_overload<val(const JSMolBase &, unsigned int, unsigned int,
                              unsigned int)>(get_mmpa_frags_helper))
#endif
      ;

  class_<JSMolList>("MolList")
      .constructor<>()
      .function("append", &JSMolList::append)
      .function("insert", &JSMolList::insert)
      .function("at", &JSMolList::at, allow_raw_pointers())
      .function("pop", &JSMolList::pop, allow_raw_pointers())
      .function("next", &JSMolList::next, allow_raw_pointers())
      .function("reset", &JSMolList::reset)
      .function("at_end", &JSMolList::at_end)
      .function("size", &JSMolList::size);

#ifdef RDK_BUILD_MINIMAL_LIB_RXN
  class_<JSReaction>("Reaction")
#ifdef __EMSCRIPTEN__
      .function("run_reactants", select_overload<std::vector<JSMolList *>(
                                     const JSMolList &, unsigned int) const>(
                                     &JSReaction::run_reactants))
      .function("draw_to_canvas_with_offset", &draw_rxn_to_canvas_with_offset)
      .function("draw_to_canvas", &draw_rxn_to_canvas)
      .function("draw_to_canvas_with_highlights",
                &draw_rxn_to_canvas_with_highlights)
#endif
      .function("get_svg",
                select_overload<std::string() const>(&JSReaction::get_svg))
      .function("get_svg", select_overload<std::string(int, int) const>(
                               &JSReaction::get_svg))

      .function("get_svg_with_highlights",
                &JSReaction::get_svg_with_highlights);
#endif

#ifdef RDK_BUILD_MINIMAL_LIB_SUBSTRUCTLIBRARY
  class_<JSSubstructLibrary>("SubstructLibrary")
      .constructor<>()
      .constructor<unsigned int>()
      .function("add_mol", &JSSubstructLibrary::add_mol)
      .function("add_smiles", &JSSubstructLibrary::add_smiles)
      .function("add_trusted_smiles", &JSSubstructLibrary::add_trusted_smiles)
      .function("get_trusted_smiles", &JSSubstructLibrary::get_trusted_smiles)
#ifdef __EMSCRIPTEN__
      .function("add_trusted_smiles_and_pattern_fp",
                select_overload<int(JSSubstructLibrary &, const std::string &,
                                    const val &)>(
                    add_trusted_smiles_and_pattern_fp_helper))
      .function("get_pattern_fp_as_uint8array",
                select_overload<val(const JSSubstructLibrary &, unsigned int)>(
                    get_pattern_fp_as_uint8array_from_sslib))
      .function(
          "get_matches_as_uint32array",
          select_overload<val(const JSSubstructLibrary &, const JSMolBase &,
                              bool, int, int)>(get_matches_as_uint32array))
      .function(
          "get_matches_as_uint32array",
          select_overload<val(const JSSubstructLibrary &, const JSMolBase &,
                              int)>(get_matches_as_uint32array))
      .function(
          "get_matches_as_uint32array",
          select_overload<val(const JSSubstructLibrary &, const JSMolBase &)>(
              get_matches_as_uint32array))
#endif
      .function("get_mol", &JSSubstructLibrary::get_mol, allow_raw_pointers())
      .function(
          "get_matches",
          select_overload<std::string(const JSMolBase &, bool, int, int) const>(
              &JSSubstructLibrary::get_matches))
      .function("get_matches",
                select_overload<std::string(const JSMolBase &, int) const>(
                    &JSSubstructLibrary::get_matches))
      .function("get_matches",
                select_overload<std::string(const JSMolBase &) const>(
                    &JSSubstructLibrary::get_matches))
      .function(
          "count_matches",
          select_overload<unsigned int(const JSMolBase &, bool, int) const>(
              &JSSubstructLibrary::count_matches))
      .function("count_matches",
                select_overload<unsigned int(const JSMolBase &, bool) const>(
                    &JSSubstructLibrary::count_matches))
      .function("count_matches",
                select_overload<unsigned int(const JSMolBase &) const>(
                    &JSSubstructLibrary::count_matches))
      .function("size", &JSSubstructLibrary::size)
#endif
      ;

  class_<JSLog>("Log")
      .function("get_buffer", &JSLog::get_buffer)
      .function("clear_buffer", &JSLog::clear_buffer);

  function("version", &version);
  function("prefer_coordgen", &prefer_coordgen);
  function("use_legacy_stereo_perception", &use_legacy_stereo_perception);
  function("allow_non_tetrahedral_chirality", &allow_non_tetrahedral_chirality);
#ifdef RDK_BUILD_INCHI_SUPPORT
  function("get_inchikey_for_inchi", &get_inchikey_for_inchi);
#endif
  function("get_mol", &get_mol, allow_raw_pointers());
  function("get_mol", &get_mol_no_details, allow_raw_pointers());
  function("get_mol_from_uint8array", &get_mol_from_uint8array,
           allow_raw_pointers());
  function("get_mol_copy", &get_mol_copy, allow_raw_pointers());
  function("get_qmol", &get_qmol, allow_raw_pointers());
  function("enable_logging", &enable_logging);
  function("enable_logging", &enable_logging_all);
  function("disable_logging", &disable_logging);
  function("disable_logging", &disable_logging_all);
  function("set_log_capture", &set_log_capture, allow_raw_pointers());
  function("set_log_tee", &set_log_tee, allow_raw_pointers());
#ifdef RDK_BUILD_MINIMAL_LIB_RXN
  function("get_rxn", &get_rxn, allow_raw_pointers());
  function("get_rxn", &get_rxn_no_details, allow_raw_pointers());
#endif
#ifdef RDK_BUILD_MINIMAL_LIB_MCS
  function("get_mcs_as_json", &get_mcs_as_json);
  function("get_mcs_as_json", &get_mcs_as_json_no_details);
  function("get_mcs_as_mol", &get_mcs_as_mol, allow_raw_pointers());
  function("get_mcs_as_mol", &get_mcs_as_mol_no_details, allow_raw_pointers());
  function("get_mcs_as_smarts", &get_mcs_as_smarts);
  function("get_mcs_as_smarts", &get_mcs_as_smarts_no_details);
#endif
#if defined(RDK_BUILD_MINIMAL_LIB_RGROUPDECOMP) && defined(__EMSCRIPTEN__)
  class_<JSRGroupDecomposition>("RGroupDecomposition")
      .function("add", &JSRGroupDecomposition::add)
      .function("process", &JSRGroupDecomposition::process)
      .function("get_rgroups_as_columns",
                select_overload<val(const JSRGroupDecomposition &)>(
                    get_rgroups_as_cols_helper))
      .function("get_rgroups_as_rows",
                select_overload<val(const JSRGroupDecomposition &)>(
                    get_rgroups_as_rows_helper));
  // We use a factory function rather than a class constructor; see
  // https://github.com/emscripten-core/emscripten/issues/11274
  function("get_rgd", &get_rgd_helper, allow_raw_pointers());
  function("get_rgd", &get_rgd_no_details_helper, allow_raw_pointers());
#endif
#if defined(RDK_BUILD_MINIMAL_LIB_MOLZIP) && defined(__EMSCRIPTEN__)
  function("molzip", &::molzip, allow_raw_pointers());
#ifdef RDK_BUILD_MINIMAL_LIB_RGROUPDECOMP
  function("molzip", &molzip_2params_helper, allow_raw_pointers());
  function("molzip", &molzip_no_details_rgd_row_helper, allow_raw_pointers());
#else
  function("molzip", &molzip_no_details_helper, allow_raw_pointers());
#endif
#endif
#ifdef __EMSCRIPTEN__
  function("get_mol_from_png_blob", &get_mol_from_png_blob_helper,
           allow_raw_pointers());
  function("get_mol_from_png_blob", &get_mol_from_png_blob_no_details_helper,
           allow_raw_pointers());
  function("get_mols_from_png_blob", &get_mols_from_png_blob_helper,
           allow_raw_pointers());
  function("get_mols_from_png_blob", &get_mols_from_png_blob_no_details_helper,
           allow_raw_pointers());
#endif
}