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19bdd21de1
* add new test (it fails, of course) * isAtomPotentialTetrahedralCenter() there and tested tests cases for molecular stereo written (but failing, of course) create new_chirality.cpp, we will probably want to change this at some point new StereoInfo structure * more infrastructure - isBondPotentialStereoBond() - two getStereoInfo() functions - associated unit tests * backup * oops * backup * switch to always using four atoms for bonds * backup * add new test (it fails, of course) * isAtomPotentialTetrahedralCenter() there and tested tests cases for molecular stereo written (but failing, of course) create new_chirality.cpp, we will probably want to change this at some point new StereoInfo structure * more infrastructure - isBondPotentialStereoBond() - two getStereoInfo() functions - associated unit tests * backup * oops * backup * switch to always using four atoms for bonds * backup * this now actually works * doc update * add a test to demo that ring stereo is not working * more testing * add a fun CIP test * add review note * debugging * remove extraneous debugging turn off tests for ring-double bond stereo * disable the ring-stereo fix... this breaks a few tests, but we will recover * works, needs cleanup, chirality code needs re-testing * nothing works * Fixes #3322 * Python and C++ tests now pass * clang-format * first pass at python wrappers * improve doctest * basic optimization... stop with the copying * rename * all tests passing again * optimization * fix the sort in the tests * looks like this might fix the windows-dll build problems * update tests * the fun never ends * comment cleanup * handle deliberately unspecified atoms/bonds * add cleanIt option * add flagPossible * add option to use the new code to the SMILES parser * additional testing * additional testing * a bit of additional testing never hurts * changes in response to review * fixes a bug with potential parastereo not being cleared other changes in response to review * update docs
38 lines
925 B
C++
38 lines
925 B
C++
//
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// Copyright (C) 2003-2019 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 "rdmolops.h"
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#include <RDBoost/python.h>
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#include <RDGeneral/types.h>
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#include <RDBoost/Wrap.h>
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#include <RDBoost/import_array.h>
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#include <RDGeneral/Exceptions.h>
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#include <GraphMol/SanitException.h>
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namespace python = boost::python;
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using namespace RDKit;
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void wrap_molops();
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void wrap_chiralityops();
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BOOST_PYTHON_MODULE(rdmolops) {
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python::scope().attr("__doc__") =
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"Module containing RDKit functionality for manipulating molecules.";
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rdkit_import_array();
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// ******************************
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// Functions from MolOps
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//****************************
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wrap_molops();
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wrap_chiralityops();
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}
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