mirror of
https://github.com/rdkit/rdkit.git
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2b4202867e
* - added gen_rdkit_stubs Python module to generate rdkit-stubs - added patch_rdkit_docstrings Python module to patch existing C++ sources to fix docstrings missing self parameter and add named parameters taken from C++ signatures where possible - added rdkit-stubs/CMakeLists.txt to build rdkit-stubs as part of the RDKit build - added an option to CMakeLists.txt to enable building rdkit-stubs as part of the RDKit build (defaults to OFF) * fixed CMakeLists.txt, rdkit-stubs/CMakeLists.txt and a doctest * - added missing cmp_func parameter - fixed case with overloads with optional parameters - do not trim params if expected_param_count == -1 - add dummy parameter names if we could not find any - keep into account member functions when making up parameter names - address __init__ and make_constructor __init__ functions - fix incorrectly assigned staticmethods * patched sources * address residual few remarks --------- Co-authored-by: ptosco <paolo.tosco@novartis.com>
80 lines
2.8 KiB
C++
80 lines
2.8 KiB
C++
// $Id$
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//
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// Copyright (C) 2003-2012 greg Landrum and Rational Discovery LLC
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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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#include <RDBoost/Wrap.h>
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#include <DataStructs/BitVects.h>
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#include <DataStructs/BitVectUtils.h>
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#include <DataStructs/BitOps.h>
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namespace python = boost::python;
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ExplicitBitVect *createFromBitString(const std::string &bits) {
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auto *res = new ExplicitBitVect(bits.length());
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FromBitString(*res, bits);
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return res;
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}
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ExplicitBitVect *createFromFPSText(const std::string &fps) {
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if (fps.length() % 2) {
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throw ValueErrorException(
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"input string must have an even number of characters");
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}
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auto *res = new ExplicitBitVect(fps.length() * 4);
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UpdateBitVectFromFPSText(*res, fps);
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return res;
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}
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ExplicitBitVect *createFromBinaryText(const std::string &fps) {
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auto *res = new ExplicitBitVect(fps.length() * 8);
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UpdateBitVectFromBinaryText(*res, fps);
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return res;
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}
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struct Utils_wrapper {
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static void wrap() {
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python::def("ConvertToExplicit", convertToExplicit,
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python::return_value_policy<python::manage_new_object>(),
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python::args("sbv"),
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"Converts a SparseBitVector to an ExplicitBitVector and "
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"returns the ExplicitBitVector");
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python::def(
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"CreateFromBitString", createFromBitString,
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python::return_value_policy<python::manage_new_object>(),
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python::args("bits"),
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"Creates an ExplicitBitVect from a bit string (string of 0s and 1s).");
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python::def("CreateFromFPSText", createFromFPSText,
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python::return_value_policy<python::manage_new_object>(),
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python::args("fps"),
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"Creates an ExplicitBitVect from an FPS string.");
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python::def(
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"CreateFromBinaryText", createFromBinaryText,
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python::return_value_policy<python::manage_new_object>(),
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python::args("fps"),
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"Creates an ExplicitBitVect from a binary string (byte array).");
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python::def(
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"InitFromDaylightString",
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(void (*)(SparseBitVect &, const std::string &))FromDaylightString,
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python::args("sbv", "s"));
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python::def(
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"InitFromDaylightString",
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(void (*)(ExplicitBitVect &, const std::string &))FromDaylightString,
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python::args("sbv", "s"),
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"Fill a BitVect using an ASCII (Daylight) encoding of a fingerprint.\n\
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\n\
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**Arguments**\n\
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- bv: either a _SparseBitVect_ or an _ExplicitBitVect_\n\
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- txt: a string with the Daylight encoding (this is the text that\n\
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the Daylight tools put in the FP field of a TDT)\n\
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\n");
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}
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};
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void wrap_Utils() { Utils_wrapper::wrap(); }
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