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Rascal exactConnectionsMatch bug #7359
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Original file line number | Diff line number | Diff line change |
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@@ -103,7 +103,7 @@ RDKIT_SMILESPARSE_EXPORT std::string MolToSmiles( | |
RDKIT_SMILESPARSE_EXPORT std::string MolToSmiles( | ||
const ROMol &mol, const SmilesWriteParams ¶ms); | ||
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//! \brief returns canonical SMILES for a molecule | ||
//! \brief returns SMILES for a molecule, canonical by default | ||
There was a problem hiding this comment. Choose a reason for hiding this commentThe reason will be displayed to describe this comment to others. Learn more. This might have snuck in accidentally, not that more docs are bad! There was a problem hiding this comment. Choose a reason for hiding this commentThe reason will be displayed to describe this comment to others. Learn more. I came across it whilst fixing this bug, and it didn't seem worth a separate PR. |
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/*! | ||
\param mol : the molecule in question. | ||
\param doIsomericSmiles : include stereochemistry and isotope information | ||
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@@ -119,6 +119,8 @@ RDKIT_SMILESPARSE_EXPORT std::string MolToSmiles( | |
\param allBondsExplicit : if true, symbols will be included for all bonds. | ||
\param allHsExplicit : if true, hydrogen counts will be provided for every | ||
atom. | ||
\param doRandom : if true, the first atom in the SMILES string will be | ||
selected at random and the SMILES string will not be canonical | ||
*/ | ||
inline std::string MolToSmiles(const ROMol &mol, bool doIsomericSmiles = true, | ||
bool doKekule = false, int rootedAtAtom = -1, | ||
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Are there any other canonicalization that would be required? charge? hcount? Should you use getTotalDegree?
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Rather selfishly, perhaps, I went with just what I needed to get the job done. Element and bond type are already encoded, so I don't think getTotalDegree would be any different from getDegree. Charge might be useful, maybe, and you could make a case for options for things like treating all halogens the same. Given that enhancements now go in in the bug fixing releases, I think it would be ok to work on an on-demand basis.