rdkit shape-it issues - Githubissues

rdkit / shape-it

Updated version of Silicos-it's shape-based alignment tool

MIT License

40 stars 12 forks source link

issues

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dbOutWriter error during basic install

#19 Evert-Homan opened 7 months ago
1
Fix #17 (--scoreOnly command line option)

#18 jc32173 closed 8 months ago
1
option scoreOnly cannot work

#17 gkxiao closed 8 months ago
1
Reference structure included in output even when option to suppress is used

#16 dww100 opened 3 years ago
0
MakeFile issue for RDKit libraries

#15 Mirrty opened 3 years ago
1
a bit of modernization

#14 greglandrum closed 3 years ago
0
update the banner displayed with shape-it is run

#13 greglandrum closed 3 years ago
0
Fixes #11

#12 greglandrum closed 3 years ago
0
Linking against RDKit requires `-o out.sdf`, but linking against OpenBabel does not

#11 ljmartin closed 3 years ago
1
CMake Path Issue when Using RDKit Conda Install

#10 kheyer opened 3 years ago
4
change repository URL in readme

#9 iwatobipen closed 3 years ago
0
changed repository URL in README.md

#8 iwatobipen closed 3 years ago
0
Add dockerfile and conda build recipe

#7 greglandrum closed 3 years ago
0
Update README.md by adding an additional reference

#6 hansdewinter closed 3 years ago
0
update readme

#3 iwatobipen closed 3 years ago
0
Automated code modernization

#1 greglandrum closed 3 years ago
0