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rdkit/Data
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Greg Landrum 915471a079 Fix a problem with aromatic heteroatom tautomer enumeration (#2952) 
* update transforms to enforce neutral nitrogens when doing the aromatic neteroatom transforms

* formatting, add a test

* remove unused #include
2020-02-13 06:35:01 +01:00
..
DTDs
Unset executable flag (#2833)
2019-12-19 08:29:32 +01:00
MolStandardize
Fix a problem with aromatic heteroatom tautomer enumeration (#2952)
2020-02-13 06:35:01 +01:00
NCI
Unset executable flag
2019-10-10 20:18:43 +09:00
Pains
Patch/pains updates (#2272)
2019-03-18 13:42:31 -04:00
SmartsLib
Unset executable flag
2019-10-10 20:18:43 +09:00
struchk
Unset executable flag
2019-10-10 20:18:43 +09:00
BaseFeatures.fdef
er, forgot to save the documentation first
2008-05-14 20:22:44 +00:00
Crippen.txt
Unset executable flag
2019-10-10 20:18:43 +09:00
FragmentDescriptors.csv
Unset executable flag
2019-10-10 20:18:43 +09:00
Functional_Group_Hierarchy.txt
make the nitro definition insensitive to the form it's drawn in
2014-04-08 05:50:55 +02:00
FunctionalGroups.txt
Unset executable flag
2019-10-10 20:18:43 +09:00
rddata.sql
Unset executable flag
2019-10-10 20:18:43 +09:00
RDData.sqlt
Unset executable flag
2019-10-10 20:18:43 +09:00
RDTests.sqlt
Unset executable flag
2019-10-10 20:18:43 +09:00
Salts.txt
add salt remover and functional gropu hierarchy
2010-12-15 05:21:40 +00:00