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Fixes #8508 (#8514)

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* Fixes #8508

* suggestion from review

* Update inchi.cpp
This commit is contained in:
Greg Landrum
2025-05-11 05:10:18 +02:00
committed by GitHub
parent ab1ef7c267
commit 7467fe005f
5 changed files with 29 additions and 12 deletions
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3
External/INCHI-API/Wrap/pyInchi.cpp vendored
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@@ -147,4 +147,7 @@ BOOST_PYTHON_MODULE(rdinchi) {
"MolToInchiKey", RDKit::MolToInchiKey,
(boost::python::arg("mol"), boost::python::arg("options") = ""),
docString.c_str());
boost::python::def("GetInchiVersion", RDKit::getInchiVersion,
"returns the version of the InChI software being used");
}

9
External/INCHI-API/inchi.cpp vendored
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@@ -1,5 +1,5 @@
//
// Copyright (c) 2011-2022 Novartis Institutes for BioMedical Research Inc. and
// Copyright (c) 2011-2025 Novartis Institutes for BioMedical Research Inc. and
// other RDkit contributors
// All rights reserved.
//
@@ -62,6 +62,7 @@
#include <GraphMol/Substruct/SubstructMatch.h>
#include <GraphMol/SmilesParse/SmilesParse.h>
#include <inchi_api.h>
#include <bcf_s.h>
#include <cstring>
#include <vector>
#include <stack>
@@ -2145,9 +2146,7 @@ std::string InchiToInchiKey(const std::string &inchi) {
char inchiKey[29];
char xtra1[65], xtra2[65];
int ret = 0;
{
ret = GetINCHIKeyFromINCHI(inchi.c_str(), 0, 0, inchiKey, xtra1, xtra2);
}
ret = GetINCHIKeyFromINCHI(inchi.c_str(), 0, 0, inchiKey, xtra1, xtra2);
std::string error;
switch (ret) {
case INCHIKEY_OK:
@@ -2174,4 +2173,6 @@ std::string InchiToInchiKey(const std::string &inchi) {
BOOST_LOG(rdErrorLog) << error << " in generating InChI Key" << std::endl;
return std::string();
}
std::string getInchiVersion() { return CURRENT_VER; }
} // namespace RDKit

6
External/INCHI-API/inchi.h vendored
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@@ -1,5 +1,6 @@
//
// Copyright (c) 2011-2014, Novartis Institutes for BioMedical Research Inc.
// Copyright (c) 2011-2025, Novartis Institutes for BioMedical Research Inc.
// and other RDkit contributors
// All rights reserved.
//
// Redistribution and use in source and binary forms, with or without
@@ -34,6 +35,7 @@
#ifndef RDKIT_INCHI_30JUNE2011
#define RDKIT_INCHI_30JUNE2011
#include <GraphMol/RDKitBase.h>
#include <string>
namespace RDKit {
struct RDKIT_RDINCHILIB_EXPORT ExtraInchiReturnValues {
@@ -107,5 +109,7 @@ inline std::string MolToInchiKey(const ROMol &mol, const char *options = NULL) {
return InchiToInchiKey(MolToInchi(mol, rv, options));
};
RDKIT_RDINCHILIB_EXPORT std::string getInchiVersion();
} // namespace RDKit
#endif

5
External/INCHI-API/python/inchi.py vendored
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@@ -233,7 +233,10 @@ def MolToInchiKey(mol, options=""):
return rdinchi.MolToInchiKey(mol, options)
GetInchiVersion = rdinchi.GetInchiVersion
__all__ = [
'MolToInchiAndAuxInfo', 'MolToInchi', 'MolBlockToInchiAndAuxInfo', 'MolBlockToInchi',
'MolFromInchi', 'InchiReadWriteError', 'InchiToInchiKey', 'MolToInchiKey', 'INCHI_AVAILABLE'
'MolFromInchi', 'InchiReadWriteError', 'InchiToInchiKey', 'MolToInchiKey', 'GetInchiVersion',
'INCHI_AVAILABLE'
]

18
rdkit/Chem/UnitTestInchi.py
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@@ -1,5 +1,6 @@
#
# Copyright (c) 2011, Novartis Institutes for BioMedical Research Inc.
# Copyright (c) 2011-2025, Novartis Institutes for BioMedical Research Inc.
# and other RDKit contributors
# All rights reserved.
#
# Redistribution and use in source and binary forms, with or without
@@ -42,7 +43,7 @@ from rdkit.Chem import (INCHI_AVAILABLE, ForwardSDMolSupplier, MolFromMolBlock,
if INCHI_AVAILABLE:
from rdkit.Chem import (InchiReadWriteError, InchiToInchiKey, MolBlockToInchi, MolFromInchi,
MolToInchi, MolToInchiKey)
MolToInchi, MolToInchiKey, GetInchiVersion)
COLOR_RED = '\033[31m'
COLOR_GREEN = '\033[32m'
@@ -204,11 +205,11 @@ class TestCase(unittest.TestCase):
# InChI messed up the radical?
unsanitizedInchiMol = MolFromInchi(x, sanitize=False)
if sum([
a.GetNumRadicalElectrons() * a.GetAtomicNum()
for a in m.GetAtoms() if a.GetNumRadicalElectrons() != 0
a.GetNumRadicalElectrons() * a.GetAtomicNum() for a in m.GetAtoms()
if a.GetNumRadicalElectrons() != 0
]) != sum([
a.GetNumRadicalElectrons() * a.GetAtomicNum()
for a in unsanitizedInchiMol.GetAtoms() if a.GetNumRadicalElectrons() != 0
a.GetNumRadicalElectrons() * a.GetAtomicNum() for a in unsanitizedInchiMol.GetAtoms()
if a.GetNumRadicalElectrons() != 0
]):
reasonable += 1
continue
@@ -324,6 +325,11 @@ M END"""
inchi2 = MolBlockToInchi(mb2, options="/FixedH")
self.assertEqual(inchi2, "InChI=1/C8H8N2/c1-6-7-4-2-3-5-8(7)10-9-6/h2-5H,1H3,(H,9,10)/f/h10H")
def test6GetInchiVersion(self):
version = GetInchiVersion()
self.assertIsInstance(version, str)
self.assertGreaterEqual(version, "1.07.2")
if __name__ == '__main__': # pragma: nocover
# only run the test if InChI is available