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b9a5be5a2d
* Remove accidentally tracked files and unset x flag * Ignore ComicNeue * Unify test tag to `reader` * Trivial destructors * Bump CMAKE_CXX_STANDARD to 14 (#4165)
123 lines
6.1 KiB
C
123 lines
6.1 KiB
C
//
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// Copyright (C) 2021 Greg Landrum
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//
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// @@ All Rights Reserved @@
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// This file is part of the RDKit.
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// The contents are covered by the terms of the BSD license
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// which is included in the file license.txt, found at the root
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// of the RDKit source tree.
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//
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#pragma once
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#include <RDGeneral/export.h>
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#ifdef RDKIT_RDKITCFFI_BUILD
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#define RDKIT_RDKITCFFI_EXPORT RDKIT_EXPORT_API
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#else
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#define RDKIT_RDKITCFFI_EXPORT RDKIT_IMPORT_API
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#endif
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#ifdef __cplusplus
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extern "C" {
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#endif
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// I/O
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RDKIT_RDKITCFFI_EXPORT char *get_mol(const char *input, size_t *mol_sz,
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const char *details_json);
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RDKIT_RDKITCFFI_EXPORT char *get_qmol(const char *input, size_t *mol_sz,
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const char *details_json);
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RDKIT_RDKITCFFI_EXPORT char *get_molblock(const char *pkl, size_t pkl_sz,
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const char *details_json);
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RDKIT_RDKITCFFI_EXPORT char *get_v3kmolblock(const char *pkl, size_t pkl_sz,
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const char *details_json);
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RDKIT_RDKITCFFI_EXPORT char *get_smiles(const char *pkl, size_t pkl_sz,
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const char *details_json);
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RDKIT_RDKITCFFI_EXPORT char *get_smarts(const char *pkl, size_t pkl_sz,
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const char *details_json);
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RDKIT_RDKITCFFI_EXPORT char *get_cxsmiles(const char *pkl, size_t pkl_sz,
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const char *details_json);
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RDKIT_RDKITCFFI_EXPORT char *get_json(const char *pkl, size_t pkl_sz,
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const char *details_json);
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RDKIT_RDKITCFFI_EXPORT char *get_inchi(const char *pkl, size_t pkl_sz,
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const char *details_json);
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RDKIT_RDKITCFFI_EXPORT char *get_inchi_for_molblock(const char *ctab,
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const char *details_json);
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RDKIT_RDKITCFFI_EXPORT char *get_inchikey_for_inchi(const char *inchi);
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// substructure
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RDKIT_RDKITCFFI_EXPORT char *get_substruct_match(const char *mol_pkl,
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size_t mol_pkl_sz,
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const char *query_pkl,
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size_t query_pkl_sz,
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const char *options_json);
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RDKIT_RDKITCFFI_EXPORT char *get_substruct_matches(const char *mol_pkl,
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size_t mol_pkl_sz,
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const char *query_pkl,
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size_t query_pkl_sz,
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const char *options_json);
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// Drawing
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RDKIT_RDKITCFFI_EXPORT char *get_svg(const char *pkl, size_t pkl_sz,
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const char *details_json);
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// Calculators
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RDKIT_RDKITCFFI_EXPORT char *get_descriptors(const char *pkl, size_t pkl_sz);
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RDKIT_RDKITCFFI_EXPORT char *get_morgan_fp(const char *pkl, size_t pkl_sz,
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const char *details_json);
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RDKIT_RDKITCFFI_EXPORT char *get_morgan_fp_as_bytes(const char *pkl,
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size_t pkl_sz,
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size_t *nbytes,
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const char *details_json);
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RDKIT_RDKITCFFI_EXPORT char *get_rdkit_fp(const char *pkl, size_t pkl_sz,
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const char *details_json);
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RDKIT_RDKITCFFI_EXPORT char *get_rdkit_fp_as_bytes(const char *pkl,
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size_t pkl_sz,
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size_t *nbytes,
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const char *details_json);
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RDKIT_RDKITCFFI_EXPORT char *get_pattern_fp(const char *pkl, size_t pkl_sz,
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const char *details_json);
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RDKIT_RDKITCFFI_EXPORT char *get_pattern_fp_as_bytes(const char *pkl,
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size_t pkl_sz,
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size_t *nbytes,
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const char *details_json);
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// modification
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RDKIT_RDKITCFFI_EXPORT short add_hs(char **pkl, size_t *pkl_sz);
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RDKIT_RDKITCFFI_EXPORT short remove_all_hs(char **pkl, size_t *pkl_sz);
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// standardization
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RDKIT_RDKITCFFI_EXPORT short cleanup(char **pkl, size_t *pkl_sz,
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const char *details_json);
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RDKIT_RDKITCFFI_EXPORT short normalize(char **pkl, size_t *pkl_sz,
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const char *details_json);
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RDKIT_RDKITCFFI_EXPORT short neutralize(char **pkl, size_t *pkl_sz,
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const char *details_json);
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RDKIT_RDKITCFFI_EXPORT short reionize(char **pkl, size_t *pkl_sz,
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const char *details_json);
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RDKIT_RDKITCFFI_EXPORT short canonical_tautomer(char **pkl, size_t *pkl_sz,
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const char *details_json);
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RDKIT_RDKITCFFI_EXPORT short charge_parent(char **pkl, size_t *pkl_sz,
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const char *details_json);
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RDKIT_RDKITCFFI_EXPORT short fragment_parent(char **pkl, size_t *pkl_sz,
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const char *details_json);
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// coordinates
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RDKIT_RDKITCFFI_EXPORT void prefer_coordgen(short val);
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RDKIT_RDKITCFFI_EXPORT short set_2d_coords(char **pkl, size_t *pkl_sz);
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RDKIT_RDKITCFFI_EXPORT short set_3d_coords(char **pkl, size_t *pkl_sz,
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const char *params_json);
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RDKIT_RDKITCFFI_EXPORT short set_2d_coords_aligned(char **pkl, size_t *pkl_sz,
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const char *template_pkl,
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size_t template_sz,
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const char *details_json);
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// housekeeping
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RDKIT_RDKITCFFI_EXPORT void free_ptr(char *ptr);
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RDKIT_RDKITCFFI_EXPORT char *version();
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RDKIT_RDKITCFFI_EXPORT void enable_logging();
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RDKIT_RDKITCFFI_EXPORT void disable_logging();
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#ifdef __cplusplus
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}
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#endif
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