Added the "-r" option for the choice of atom/bond type prediction#134
Open
Mishakolok wants to merge 1 commit intoalanwilter:masterfrom
Open
Added the "-r" option for the choice of atom/bond type prediction#134Mishakolok wants to merge 1 commit intoalanwilter:masterfrom
Mishakolok wants to merge 1 commit intoalanwilter:masterfrom
Conversation
Owner
|
I need some time to check this PR and thanks a lot for doing this. |
This file contains hidden or bidirectional Unicode text that may be interpreted or compiled differently than what appears below. To review, open the file in an editor that reveals hidden Unicode characters.
Learn more about bidirectional Unicode characters
Sign up for free
to join this conversation on GitHub.
Already have an account?
Sign in to comment
2 participants
Add this suggestion to a batch that can be applied as a single commit.This suggestion is invalid because no changes were made to the code.Suggestions cannot be applied while the pull request is closed.Suggestions cannot be applied while viewing a subset of changes.Only one suggestion per line can be applied in a batch.Add this suggestion to a batch that can be applied as a single commit.Applying suggestions on deleted lines is not supported.You must change the existing code in this line in order to create a valid suggestion.Outdated suggestions cannot be applied.This suggestion has been applied or marked resolved.Suggestions cannot be applied from pending reviews.Suggestions cannot be applied on multi-line comments.Suggestions cannot be applied while the pull request is queued to merge.Suggestion cannot be applied right now. Please check back later.
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.