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verified publisher icon UnixJunkie

make the hydrophobic space atom centered value per atom and not per heavy atom

Open UnixJunkie opened this issue 9 years ago • 2 comments

this is for open babel

UnixJunkie avatar Aug 05 '16 08:08 UnixJunkie

we lost some resolution by using a value per heavy-atom

UnixJunkie avatar Aug 05 '16 08:08 UnixJunkie

rdkit can do this and I exploited it in autoco

UnixJunkie avatar Jun 01 '18 03:06 UnixJunkie