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molenc_AP: support ECFP style but counted FP

Open UnixJunkie opened this issue 2 years ago • 2 comments

UnixJunkie avatar Dec 06 '23 05:12 UnixJunkie

the diameter in bonds is the only parameter

UnixJunkie avatar Dec 06 '23 05:12 UnixJunkie

look into molenc.sh; support from i to j radius atom environments

UnixJunkie avatar Dec 06 '23 05:12 UnixJunkie

done in molenc_UHD

UnixJunkie avatar Apr 30 '24 01:04 UnixJunkie