Skip to content
New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

Use IStereoElement for stereo config in ECFP calc #379

Merged
merged 2 commits into from Dec 3, 2017

Conversation

johnmay
Copy link
Member

@johnmay johnmay commented Oct 12, 2017

Ignore first commit is separately provided in #378.
Use CDK's IStereoElement to define the configuration - no changes in validation suite. Can turn back-on the stereo re-perception if desired.

@johnmay
Copy link
Member Author

johnmay commented Oct 12, 2017

Again review/comments from Alex would be good

@egonw
Copy link
Member

egonw commented Nov 7, 2017

@johnmay, did you get feedback from Alex?

@johnmay
Copy link
Member Author

johnmay commented Nov 7, 2017

Nope, @aclarkxyz any thoughts?

@aclarkxyz
Copy link
Contributor

Changing the default is a total dealbreaker: fingerprints must not change. If people want to make sub-variants based on different inputs that's fine, but they have to be non-default, labelled as something else, and difficult to confuse with the originals.

@johnmay
Copy link
Member Author

johnmay commented Nov 7, 2017

The fingerprints do not change.

@aclarkxyz
Copy link
Contributor

OK, well as long as that's guaranteed, all good then.

@egonw
Copy link
Member

egonw commented Dec 3, 2017

@johnmay, do you have, perhaps, some test results that should for, say ChEMBL, that the FPs are identical before and after your patch?

@johnmay
Copy link
Member Author

johnmay commented Dec 3, 2017

There is a built in regression test on a set of structures. No changes there but there can be differences when the structure is drawn poorly - e.g. #377. I use my own ECFP algorithm so take the patch or leave it - make no difference to me :-).

@egonw egonw merged commit b0125fb into master Dec 3, 2017
@johnmay johnmay deleted the patch/circStereoFromSmiles branch March 18, 2018 20:30
Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment
Labels
None yet
Projects
None yet
Development

Successfully merging this pull request may close these issues.

None yet

3 participants