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

feature request #60

Open
merritjm opened this issue Nov 1, 2024 · 0 comments
Open

feature request #60

merritjm opened this issue Nov 1, 2024 · 0 comments

Comments

@merritjm
Copy link

merritjm commented Nov 1, 2024

according to the original Padel documentation, there is a -descriptortypes option that can be used to point the code to an xml file that contains flags for all the descriptors to be run. I don't think your wrapper can pass this argument. I've had to do this since some specific descriptors fail for my compounds. could it be added in a future update? I have customized my local install for my purposes and it seems to work. uploaded my edited version of your functions.py file but i only modified it for the from_mdl function which is what i use.
functions - padelpy JMM modification.txt

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

No branches or pull requests

1 participant