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.

Sign up for GitHub

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

Jump to bottom

Molecule API #740

Open
5 tasks done
puehringer opened this issue Jun 22, 2022 · 0 comments · Fixed by #748
Open
5 tasks done

Molecule API #740

puehringer opened this issue Jun 22, 2022 · 0 comments · Fixed by #748
Assignees
@puehringer @dvmarkusvogl
Labels
type: feature New feature or request

Comments

@puehringer
Copy link
Contributor

puehringer commented Jun 22, 2022 •
edited by dvmarkusvogl
Loading

Summary

We need an API handling molecules. Everything mentioned below can be done by RDKit (https://pypi.org/project/rdkit-pypi/)

  • Install RDKit as optional dependency
  • image generation
  • substructure & SMARTS search
  • substructure image highlighting
  • maximum common substructure

For reference, see ChEmbVis: https://github.com/puehringer/ChEmbVis/blob/main/api/api/molecule.py
@puehringer puehringer added the type: feature New feature or request label Jun 22, 2022
@puehringer puehringer mentioned this issue Jun 22, 2022
Closed
6 tasks
@dvmarkusvogl dvmarkusvogl mentioned this issue Jun 29, 2022
Merged
@dvmarkusvogl dvmarkusvogl linked a pull request Jun 29, 2022 that will close this issue
Rdkit images API #748
Merged
Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment
Assignees

@puehringer puehringer

@dvmarkusvogl dvmarkusvogl

Labels
type: feature New feature or request
Projects
None yet
Milestone
No milestone
Development

Successfully merging a pull request may close this issue.

Rdkit images API datavisyn/tdp_core
2 participants
@puehringer @dvmarkusvogl