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omsf / OpenPharmMDFlow

MIT License
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added cifs #15

Closed cjcook41 closed 10 months ago

cjcook41 commented 12 months ago

cif == "crystallographic information format"

Small molecule xtals AWUDEB : Z'=2, heterogenous HXACAN : Z'=1 , homogenours (acetaminophen)

mikemhenry commented 12 months ago

Looks good, can you update the table in the readme to give them a brief description? https://github.com/mikemhenry/OpenPharmMDFlow/blob/main/inputs/small_molecule/README.md

mikemhenry commented 12 months ago

Solves #14

mikemhenry commented 10 months ago

Superseded by #25 (needed to make a few tweaks to the code and couldn't push to your main branch @cjcook41 )