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rdkit
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mmpdb
A package to identify matched molecular pairs and use them to predict property changes.
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Can I get a table of all rules, as well as the number of pairs, and statistics for each rule?
#12
chengthefang
closed
5 years ago
5
How to output a list of ID of compounds forming pairs?
#11
den2882
closed
5 years ago
5
How to know the number of pairs & rules from generated .mmpdb file?
#10
chengthefang
closed
5 years ago
2
--min-heavies-per-const-frag 3 option looses some transformations
#9
ValeryPolyakov
closed
5 years ago
17
update setup.py and copyright dates
#8
adalke
closed
5 years ago
1
Test
#7
OriolLopezMassaguer
closed
5 years ago
0
Out of memory when indexing a large fragment file
#6
ValeryPolyakov
closed
5 years ago
31
fixed typo in the *_num_heavies attribute and added a filter max-variable-size
#5
prakashrathi
closed
6 years ago
4
ujson is not appreciably faster than json
#4
adalke
opened
6 years ago
0
Symmetric variable fragments are not replaced in both possible directions
#3
KramerChristian
closed
6 years ago
1
changes for the 2.1 release
#2
adalke
closed
6 years ago
2
Open question: chemical formula equivalent to mmpdb
#1
tantrev
closed
6 years ago
2
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