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drewnutt / open_combind

Open-source docking pipeline leveraging pairwise statistics
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bugfix and merge halogens in subMol #9

Closed drewnutt closed 2 years ago

drewnutt commented 2 years ago

Description

Error with setup_MCS_params gave wrong MCSS configuration.

Now after calculating MCSS, when creating the sub-molecules change all halogens to Fluorine

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