Greg Landrum 81226d84ad Fixes a bug with bad H positions in output conformer (#8731) ...

* Fixes a bug with bad H positions in output conformer

This would only trigger when the number of H atoms is equal
to the number of features, but it was terrible when it happened.

* spell that better

* docs

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Co-authored-by: = <=>

2025-08-27 13:28:50 +02:00

..

align_with_hs.sdf

Provide an RDKit wrapper around pubchem-align3d (#7798)

2024-09-14 06:08:24 +02:00

bulk.pubchem.sdf

Provide an RDKit wrapper around pubchem-align3d (#7798)

2024-09-14 06:08:24 +02:00

hcount_ex1_1.mol

Fixes a bug with bad H positions in output conformer (#8731)

2025-08-27 13:28:50 +02:00

hcount_ex1_2.mol

Fixes a bug with bad H positions in output conformer (#8731)

2025-08-27 13:28:50 +02:00

P17612.sdf

Fix probe molecule transformation for ShapeAlign (#8016)

2024-11-22 09:23:48 -05:00

test1.sdf

Provide an RDKit wrapper around pubchem-align3d (#7798)

2024-09-14 06:08:24 +02:00