Getters to InChIKey and augmented InChI in Molecule #75
Conversation
This file contains 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
similar to InChI getter via OpenBabel. Removes the checksum characters (last 2)
Augmented InChI adds a layer denoted by /mult at the end of the existing inchi to cope with polyradicals (>=2). The number returned in the /mult layer equals the total number of unpaired electrons + 1
similar to the augmented InChI the InChIKey is extended with a /mult layer
|
Thanks @nickvandewiele. I have rebased this, made some minor changes, and merged into my master. Waiting for Josh to merge from there into GreenGroup. |
|
Yes you are completely right! thanks reviewing it. |
Sign up for free
to join this conversation on GitHub.
Already have an account?
Sign in to comment
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Outdated suggestions cannot be applied.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.
This branch adds
-getter to the hashed InChI via OpenBabel similar to the InChI getter already present.
-creates the 'augmented InChI' to cope with structures having more than one unpaired electron. This is done by adding a layer to the InChI(Key) named 'mult' followed by the total number of unpaired electrons + 1
-unit tests for the new functionality
Since the added methods do not intrude previous functionality nor do they add fields to Molecule, I don't see many risks in adding this.
A possible improvement would be to externalize all getters to line identifiers from Molecule and put them in a separate module.