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Fix parsing RBCNT from mol files, and add exporting it (#7638)

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* write RBCNT

* Fix RBCNT allowed values

* add a test
This commit is contained in:
Ricardo Rodriguez
2024-07-24 22:54:46 -04:00
committed by GitHub
parent 9d26fc229d
commit bd49c8ae81
5 changed files with 44 additions and 1 deletions
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2
Code/RDGeneral/types.cpp
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@@ -120,7 +120,7 @@ const std::string smilesSymbol = "smilesSymbol";
const std::string atomLabel = "atomLabel";
const std::string OxidationNumber = "OxidationNumber";
const std::string internalRgroupSmiles = "internalRgroupSmiles";
const std::string molRingBondCount = "molRingBondCount";
const std::string molSubstCount = "molSubstCount";
const std::string molAttachPoint = "molAttchpt";
const std::string molAttachOrder = "molAttchord";

1
Code/RDGeneral/types.h
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@@ -169,6 +169,7 @@ RDKIT_RDGENERAL_EXPORT extern const std::string molStereoCare; // int
RDKIT_RDGENERAL_EXPORT extern const std::string molRxnComponent; // int
RDKIT_RDGENERAL_EXPORT extern const std::string molRxnRole; // int
RDKIT_RDGENERAL_EXPORT extern const std::string molTotValence; // int
RDKIT_RDGENERAL_EXPORT extern const std::string molRingBondCount; // int
RDKIT_RDGENERAL_EXPORT extern const std::string molSubstCount; // int
RDKIT_RDGENERAL_EXPORT extern const std::string molAttachPoint; // int
RDKIT_RDGENERAL_EXPORT extern const std::string molAttachOrder; // int