volkamerlab/teachopencadd issues and pull requests

#414 - Re-execute T006

Pull Request - State: open - Opened by mbackenkoehler about 1 year ago - 1 comment

#413 - CI: T006 output fail

Issue - State: open - Opened by mbackenkoehler about 1 year ago

#412 - CI: `black` fails

Issue - State: open - Opened by mbackenkoehler about 1 year ago
Labels: bug

#411 - fix mamba install link, openbabel links

Pull Request - State: closed - Opened by mbackenkoehler about 1 year ago - 1 comment

#410 - Broken docs links

Issue - State: closed - Opened by mbackenkoehler about 1 year ago
Labels: bug, documentation

#409 - Pin all dependencies

Pull Request - State: open - Opened by mbackenkoehler about 1 year ago
Labels: work in progress

#408 - corrected order of legend labels in radar plots

Pull Request - State: closed - Opened by RobertArbon about 1 year ago - 2 comments

#407 - T024: Pandas/jinja import error

Issue - State: open - Opened by mbackenkoehler about 1 year ago - 1 comment
Labels: bug, help wanted

#406 - T011: Wikipedia scraping fails

Issue - State: open - Opened by mbackenkoehler about 1 year ago
Labels: bug, help wanted, good first issue

#405 - T001: Pandas deprecation warnings

Issue - State: open - Opened by mbackenkoehler about 1 year ago - 1 comment
Labels: bug, help wanted, good first issue

#404 - T010: Changed REST API

Issue - State: open - Opened by mbackenkoehler about 1 year ago
Labels: bug, help wanted

#403 - T019 · Molecular dynamics simulation - problems installing dependencies in Colab

Issue - State: open - Opened by dimkorov about 1 year ago
Labels: bug

#402 - T008 - module 'Bio' has no attribute 'Alphabet

Issue - State: open - Opened by Ash100 over 1 year ago - 5 comments

#401 - teachopencadd.utils error not found

Issue - State: open - Opened by arya-blip over 1 year ago - 2 comments

#400 - T020: Problem with RMSD Calculation for Resname 03P

Issue - State: open - Opened by chinge55 over 1 year ago

#399 - Install docs: add a note about missing dl packages

Pull Request - State: closed - Opened by mbackenkoehler over 1 year ago

#398 - Environment package ordering

Pull Request - State: closed - Opened by mbackenkoehler over 1 year ago - 1 comment
Labels: work in progress, 2023.05.2 (DL edition)

#397 - New talktorial: Molecular Transformer

Pull Request - State: open - Opened by PaulaKramer over 1 year ago
Labels: new talktorial, work in progress

#396 - [DL Edition] Add thumbnails

Pull Request - State: closed - Opened by PaulaKramer over 1 year ago - 4 comments

#395 - [2023.05.2] Post-release fixes and tweaks

Pull Request - State: closed - Opened by mbackenkoehler over 1 year ago - 1 comment
Labels: 2023.05.2 (DL edition)

#394 - Dev pytorch from forge

Pull Request - State: open - Opened by Old-Shatterhand over 1 year ago - 3 comments

#393 - [DL Edition] Changes in author information

Pull Request - State: closed - Opened by PaulaKramer over 1 year ago - 2 comments

#392 - Refer to nextAID in the new talktorials

Issue - State: closed - Opened by AndreaVolkamer over 1 year ago - 2 comments
Labels: enhancement

#391 - 'no thumb nail' warning on website

Issue - State: closed - Opened by AndreaVolkamer over 1 year ago - 1 comment
Labels: documentation

#390 - Conda packaging: env failure

Issue - State: open - Opened by dominiquesydow over 1 year ago - 6 comments

#389 - Env: Package ordering

Issue - State: open - Opened by dominiquesydow over 1 year ago

#387 - Docs CI: reactivate link checker

Pull Request - State: closed - Opened by mbackenkoehler over 1 year ago
Labels: 2023.05.2 (DL edition)

#386 - Strategy for data set handling in ML notebooks

Issue - State: open - Opened by mbackenkoehler over 1 year ago
Labels: enhancement

#385 - T018: CI fail

Issue - State: open - Opened by mbackenkoehler over 1 year ago
Labels: bug

#384 - [DL edition] Website update

Pull Request - State: closed - Opened by PaulaKramer over 1 year ago - 1 comment

#383 - Fix: Added square root to make talktutorial 20 RMSD. Currently it's MSD.

Pull Request - State: closed - Opened by jaketanderson over 1 year ago - 1 comment

#382 - Docs CI: ignore some 403 in linkcheck

Pull Request - State: closed - Opened by mbackenkoehler over 1 year ago - 1 comment
Labels: documentation, 2023.05.2 (DL edition)

#381 - [DL Edition] Add missing thumbnail for T038

Issue - State: closed - Opened by mbackenkoehler over 1 year ago - 1 comment

#380 - 369 dl edition windows ci mamba setup fails

Pull Request - State: closed - Opened by mbackenkoehler over 1 year ago - 1 comment

#379 - [DL Edition] New talktorials in collection for website

Pull Request - State: closed - Opened by PaulaKramer over 1 year ago - 2 comments

#378 - [DL Edition] ignore unresponsive sites

Issue - State: closed - Opened by mbackenkoehler over 1 year ago
Labels: bug, 2023.05.2 (DL edition)

#377 - Nblink files for DL edition

Pull Request - State: closed - Opened by PaulaKramer over 1 year ago - 2 comments

#376 - CI: Cache the conda environment

Issue - State: open - Opened by mbackenkoehler over 1 year ago

#375 - [CI] Add automatic retries for failed notebooks

Pull Request - State: open - Opened by mbackenkoehler over 1 year ago
Labels: enhancement, 2023.05.2 (DL edition)

#374 - [CI] Increase cell timeout

Pull Request - State: open - Opened by mbackenkoehler over 1 year ago - 1 comment
Labels: enhancement, 2023.05.2 (DL edition)

#373 - CI: retry flaky notebooks

Issue - State: open - Opened by mbackenkoehler over 1 year ago
Labels: enhancement

#372 - Website: Orient 3D kinase views correctly

Issue - State: open - Opened by dominiquesydow over 1 year ago - 1 comment
Labels: enhancement, help wanted

#370 - [DL_edition] CI failure - training time out

Issue - State: open - Opened by mbackenkoehler over 1 year ago
Labels: 2023.05.2 (DL edition)

#369 - [DL_edition] Windows CI mamba setup fails

Issue - State: open - Opened by mbackenkoehler over 1 year ago - 2 comments
Labels: bug, 2023.05.2 (DL edition)

#368 - [2023.05.2-base] DL_edition release prep

Pull Request - State: closed - Opened by mbackenkoehler over 1 year ago - 1 comment
Labels: enhancement, new talktorial, 2023.05.2 (DL edition)

#367 - CI: bi-weekly instead of weekly CI runs

Pull Request - State: closed - Opened by mbackenkoehler over 1 year ago

#366 - Less frequent CI runs

Issue - State: open - Opened by mbackenkoehler over 1 year ago - 3 comments
Labels: question, 2023.05.2 (DL edition)

#365 - 364 t020 not working under mac os

Pull Request - State: closed - Opened by mbackenkoehler over 1 year ago - 1 comment

#364 - T020: CI fails for MacOS runs

Issue - State: open - Opened by mbackenkoehler over 1 year ago - 5 comments

#363 - T020: update deprecated code fix broken ci

Pull Request - State: closed - Opened by dominiquesydow over 1 year ago - 3 comments

#362 - CI: Exclude T019 again from Windows CI

Pull Request - State: closed - Opened by dominiquesydow over 1 year ago - 3 comments

#361 - T07: Fix fingerprint generator error

Pull Request - State: closed - Opened by hamzaibrahim21 over 1 year ago - 4 comments

#360 - dev branch: T007 does not execute

Issue - State: closed - Opened by mbackenkoehler over 1 year ago - 3 comments
Labels: bug

#359 - dev branch: T019 fails locally

Issue - State: closed - Opened by mbackenkoehler over 1 year ago - 5 comments
Labels: bug, help wanted, question, 2023.05.1 (master update)

#358 - T032: filter_explore_activity_data error

Issue - State: closed - Opened by hamzaibrahim21 over 1 year ago - 3 comments

#357 - T033-38: changed notebook ordering

Pull Request - State: closed - Opened by PaulaKramer over 1 year ago - 1 comment
Labels: work in progress, 2023.05.2 (DL edition)

#356 - T020: openmm warning

Issue - State: open - Opened by mbackenkoehler over 1 year ago - 2 comments

#355 - 354 re execute all notebooks with the updated environment

Pull Request - State: closed - Opened by mbackenkoehler over 1 year ago - 3 comments
Labels: work in progress, 2023.05.1 (master update)

#354 - Re-execute all notebooks with the updated environment

Issue - State: closed - Opened by mbackenkoehler over 1 year ago

#353 - Replace home directories in output by ~

Issue - State: open - Opened by mbackenkoehler over 1 year ago - 3 comments
Labels: enhancement

#352 - Prep 2023.05.1 & 2023.05.2 releases

Issue - State: open - Opened by dominiquesydow over 1 year ago - 2 comments

#351 - T033: Remove talktorial datamol dependency

Pull Request - State: closed - Opened by AndreaVolkamer over 1 year ago - 2 comments
Labels: work in progress, 2023.05.2 (DL edition)

#350 - T018: deprecation warnings and images not showing (#334)

Pull Request - State: closed - Opened by Armin-Ariamajd over 1 year ago
Labels: work in progress, 2023.05.1 (master update)

#349 - T011/23 + GHA??: Going through notebooks, checked also text and grammar

Pull Request - State: closed - Opened by f-sod over 1 year ago - 5 comments
Labels: work in progress, 2023.05.1 (master update)

#348 - T007/22: Switch to fingerpring generator

Pull Request - State: closed - Opened by hamzaibrahim21 over 1 year ago - 8 comments
Labels: ready-to-merge, 2023.05.1 (master update)

#347 - T018: warning fixes / molecule images not showing

Pull Request - State: closed - Opened by mbackenkoehler over 1 year ago - 2 comments
Labels: bug, work in progress, 2023.05.1 (master update)

#346 - [DL Edition] Update external_dependencies

Issue - State: closed - Opened by mbackenkoehler over 1 year ago - 1 comment

#345 - [2023.05.1-base] CI fixes and other housekeeping

Pull Request - State: closed - Opened by mbackenkoehler over 1 year ago - 2 comments
Labels: work in progress

#344 - Update dev branch

Pull Request - State: closed - Opened by mbackenkoehler over 1 year ago - 1 comment

#343 - Molecules not showing in dataframes

Issue - State: closed - Opened by mbackenkoehler over 1 year ago - 1 comment

#342 - [404] https://en.gdch.de/network-structures/divisions/computers-in-chemistry-cic.html

Issue - State: closed - Opened by hamzaibrahim21 over 1 year ago

#341 - Fix dead links

Pull Request - State: closed - Opened by hamzaibrahim21 over 1 year ago - 2 comments

#339 - [DL Edition] Add datamol dependency

Issue - State: closed - Opened by mbackenkoehler over 1 year ago - 3 comments

#338 - [DL Edition] black and readme issues

Pull Request - State: closed - Opened by mbackenkoehler over 1 year ago - 1 comment

#337 - [DL Edition] Black and README issues

Issue - State: closed - Opened by mbackenkoehler over 1 year ago - 2 comments

#336 - Dead links

Issue - State: closed - Opened by mbackenkoehler over 1 year ago - 5 comments

#335 - Docs CI: switch to linkinator

Pull Request - State: closed - Opened by mbackenkoehler over 1 year ago - 5 comments
Labels: ready-to-merge

#334 - T018: Deprecation warnings and images not showing

Issue - State: closed - Opened by mbackenkoehler over 1 year ago - 6 comments

#333 - Docs CI fails

Issue - State: closed - Opened by mbackenkoehler over 1 year ago - 4 comments
Labels: bug, ready-to-merge

#332 - Fixing pytest nbval fails

Pull Request - State: closed - Opened by mbackenkoehler over 1 year ago - 4 comments
Labels: ready-to-merge

#331 - T002: Fix usage of deprecated pandas function

Pull Request - State: closed - Opened by mbackenkoehler over 1 year ago - 6 comments
Labels: ready-to-merge

#330 - T004: Switch to use fingerprint generators

Pull Request - State: closed - Opened by greglandrum almost 2 years ago - 2 comments
Labels: enhancement, work in progress, 2023.05.1 (master update)

#329 - CI: New pandas formatting?

Issue - State: closed - Opened by dominiquesydow almost 2 years ago - 1 comment
Labels: bug

#328 - Update notebooks to `pandas`2.0.0

Issue - State: closed - Opened by dominiquesydow almost 2 years ago - 1 comment
Labels: bug, ready-to-merge

#327 - Merging recent master in mgg-032

Pull Request - State: closed - Opened by jesperswillem almost 2 years ago - 1 comment

#326 - [DL Edition] T037: E(3)-invariant graph neural networks

Pull Request - State: closed - Opened by joschka-gross almost 2 years ago - 1 comment

#325 - Consider implementing RISE/Reveal slides in notebooks

Issue - State: open - Opened by davidlmobley almost 2 years ago - 1 comment

#324 - T023: Fix link to FDA approved kinase inhibitors.

Pull Request - State: closed - Opened by t-kimber almost 2 years ago - 2 comments

#323 - CI fails again with un-descriptive conda error message

Pull Request - State: closed - Opened by dominiquesydow almost 2 years ago
Labels: bug

#322 - T011: Delete deprecated webscraping for image URL

Pull Request - State: closed - Opened by dominiquesydow almost 2 years ago - 1 comment
Labels: bug

#321 - T010: AttributeError: module 'Bio' has no attribute 'Alphabet'

Issue - State: closed - Opened by Debojyoti91 almost 2 years ago - 2 comments

#320 - [DL Edition] T035: SMILES based property prediction

Pull Request - State: closed - Opened by azmtag about 2 years ago - 2 comments

#319 - New TeachOpenCADD email address

Issue - State: closed - Opened by dominiquesydow about 2 years ago - 2 comments

#318 - Note: T032 not available under Windows

Issue - State: open - Opened by dominiquesydow about 2 years ago - 1 comment

#317 - README: Link to new website pages

Pull Request - State: closed - Opened by dominiquesydow about 2 years ago
Labels: documentation

#316 - Docs: Include new website links

Issue - State: closed - Opened by dominiquesydow about 2 years ago

#315 - Update TeachOpenCADD website (docs) and repo README

Pull Request - State: closed - Opened by dominiquesydow about 2 years ago - 1 comment
Labels: documentation

#314 - [DL Edition] T033: Molecular representations

Pull Request - State: closed - Opened by gerritgr about 2 years ago - 1 comment

#313 - Note: T019 not available under Windows

Issue - State: open - Opened by dominiquesydow about 2 years ago

#312 - Prepare 2022.09.1 release

Issue - State: closed - Opened by dominiquesydow about 2 years ago

GitHub / volkamerlab/teachopencadd issues and pull requests