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Added the "-r" option for the choice of atom/bond type prediction

Open Mishakolok opened this issue 10 months ago • 1 comments

Mentioned in issue #26

Added new variable predIndex (for prediction Index) which transfers "-r" command line option to the Antechamber "-j" option for determining the type of bond/atom type prediction. The acpype "-j" option was already taken by the "chiral" option, so I took the free "-r" option.

Mishakolok avatar Feb 22 '25 11:02 Mishakolok

I need some time to check this PR and thanks a lot for doing this.

alanwilter avatar Feb 28 '25 23:02 alanwilter