rdkit/Code/GraphMol/test_data at 0aa4cbbe10e5bdbc99d3df2c29ec2d5dd930fa93 - rdkit - Gitea: Git with a cup of tea

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Files

History

Greg Landrum 148a3a87c4 add getTotalDegree() method to Atom; support generating stereochem information from 3D coords

2008-05-26 14:54:35 +00:00

..

canonSmiles.long.smi

initial import

2006-05-06 22:20:08 +00:00

canonSmiles.past_problems.smi

initial import

2006-05-06 22:20:08 +00:00

canonSmiles.smi

initial import

2006-05-06 22:20:08 +00:00

canonSmiles.v1.pkl

initial import

2006-05-06 22:20:08 +00:00

canonSmiles.v2.pkl

initial import

2006-05-06 22:20:08 +00:00

chi3d_r1_bad.mol

add getTotalDegree() method to Atom; support generating stereochem information from 3D coords

2008-05-26 14:54:35 +00:00

chi3d_r1.mol

add getTotalDegree() method to Atom; support generating stereochem information from 3D coords

2008-05-26 14:54:35 +00:00

chi3d_r2.mol

add getTotalDegree() method to Atom; support generating stereochem information from 3D coords

2008-05-26 14:54:35 +00:00

chi3d_s1.mol

add getTotalDegree() method to Atom; support generating stereochem information from 3D coords

2008-05-26 14:54:35 +00:00

chi3d_s2.mol

add getTotalDegree() method to Atom; support generating stereochem information from 3D coords

2008-05-26 14:54:35 +00:00

perchlorate1.mol

initial import

2006-05-06 22:20:08 +00:00