volkamerlab/teachopencadd issues and pull requests

#311 - Note: Profiling durations of notebook cell executions

Issue - State: open - Opened by dominiquesydow about 2 years ago - 4 comments

#310 - JLab throws "No module named 'jsonschema.protocols'"

Issue - State: closed - Opened by dominiquesydow about 2 years ago - 3 comments

#309 - T021/22: Run under global environment

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

#308 - T019: Fix "No template found for residue 444 (03P)"

Pull Request - State: closed - Opened by dominiquesydow about 2 years ago - 5 comments
Labels: bug

#307 - T019: ValueError: No template found for residue 444 (03P)

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

#306 - T019: Fix atom unit conversion

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

#305 - T008: Remove from CI in Jan 2023

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

#304 - T018: Remove nbval check for complex cell output

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

#303 - T008: Ligand Expo website will be down Jan 1-31

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

#302 - T023/25/26: ImportError: cannot import name 'ParamSpec' from 'typing_extensions'

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

#301 - Docs: Add more MacOS/M1 install instructions

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

#300 - T018: Sometimes shows differing DoG URLs

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

#299 - T008/10/15/16/18/20: AttributeError: module 'numpy' has no attribute 'typeDict'

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

#298 - T019: AttributeError: 'numpy.ndarray' object has no attribute 'unit'

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

#297 - T011/12: Remove pinned `jsonschema` from env

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

#296 - Base branch for CI/env fixes

Pull Request - State: closed - Opened by dominiquesydow about 2 years ago - 2 comments
Labels: bug, dependencies

#295 - Docs: Update TeachOpenCADD citations

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

#294 - T008/10/15/16/18/20: AttributeError: module 'numpy' has no attribute 'typeDict'

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

#293 - README: Fix broken anaconda badge/link

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

#291 - [DOCS] Added Jupyter Notebook tutorial

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

#290 - [DL Edition] T038: Protein Ligand Interaction Prediction

Pull Request - State: closed - Opened by Old-Shatterhand about 2 years ago - 5 comments
Labels: new talktorial

#289 - T022: Missing import GetMorganFingerprintAsBitVect

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

#288 - [DL Edition] T037: E3 equivariant GNNs

Pull Request - State: closed - Opened by joschka-gross about 2 years ago - 2 comments
Labels: new talktorial

#287 - [DL Edition] T034: GNN based molecular property prediction

Pull Request - State: closed - Opened by PaulaKramer about 2 years ago - 2 comments
Labels: new talktorial

#286 - [DL Edition] T036: Uncertainty estimation

Pull Request - State: closed - Opened by mbackenkoehler about 2 years ago - 2 comments
Labels: new talktorial

#285 - [2023.05.2-base] DL edition

Pull Request - State: closed - Opened by AndreaVolkamer about 2 years ago - 7 comments
Labels: work in progress, 2023.05.2 (DL edition)

#284 - deep learning env

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

#282 - Reminder: Remove pin for `ipywidgets>8`

Issue - State: open - Opened by dominiquesydow over 2 years ago
Labels: dependencies

#281 - Split CI into all/changed talktorials

Pull Request - State: closed - Opened by dominiquesydow over 2 years ago - 2 comments

#280 - Talktorial T007: QSAR

Issue - State: open - Opened by gorostiolam over 2 years ago

#279 - T003: mols2grid example added

Pull Request - State: open - Opened by e-mayo over 2 years ago - 9 comments
Labels: enhancement

#278 - T032: Compound activity: Proteochemometrics

Pull Request - State: open - Opened by gorostiolam over 2 years ago - 19 comments
Labels: new talktorial

#276 - Extend PR template (for new talktorials)

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

#275 - New talktorial on PCM: Notes from first conversation

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

#274 - Add TeachOpenCADD contribution guide

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

#273 - Update TeachOpenCADD citations

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

#272 - README: Update Zenodo badge

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

#267 - CI: Revert Win Py3.9 back to Py3.8; pin `tensorflow`<=2.6

Pull Request - State: closed - Opened by dominiquesydow over 2 years ago - 2 comments
Labels: dependencies

#266 - README: Add TOC-kinase topics to main png

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

#265 - T021/22: Deprecated `tensorflow` imports?

Issue - State: closed - Opened by dominiquesydow over 2 years ago - 2 comments
Labels: dependencies

#264 - CI: Drop figure size `nbval` check

Pull Request - State: closed - Opened by dominiquesydow over 2 years ago - 2 comments

#263 - Pin `ipywidgets` < 8 to solve #262

Pull Request - State: closed - Opened by dominiquesydow over 2 years ago - 1 comment
Labels: dependencies

#262 - Broken notebooks using ipywidget -> nglview (`AttributeError`)

Issue - State: closed - Opened by dominiquesydow over 2 years ago
Labels: dependencies

#261 - Resources on Jupyter notebooks

Issue - State: closed - Opened by dominiquesydow over 2 years ago - 5 comments
Labels: documentation

#260 - T008: HTTPError: 403 Client Error: Forbidden for url: http://ligand-expo.rcsb.org/reports/8/8AM/

Issue - State: closed - Opened by khanmf over 2 years ago - 4 comments
Labels: bug

#259 - T008: Use GraphQL for PDB ligand search #248

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

#258 - T024: Plot sequence logo from Python

Issue - State: closed - Opened by dominiquesydow over 2 years ago - 2 comments
Labels: enhancement

#257 - WIP (no active development) - New talktorial: T030: Compound data acquisition from GtoPDB

Pull Request - State: open - Opened by dominiquesydow over 2 years ago - 1 comment
Labels: new talktorial

#256 - WIP (no active development) - New talktorial: T029: GPCR data acquisition from GPCRdb

Pull Request - State: open - Opened by dominiquesydow over 2 years ago - 1 comment
Labels: new talktorial

#255 - T001: ChEMBL `HttpApplicationError`

Issue - State: closed - Opened by dominiquesydow over 2 years ago - 3 comments
Labels: bug

#248 - T008: Current query misses existing RCSB ligands

Issue - State: closed - Opened by BJWiley233 over 2 years ago - 6 comments
Labels: bug

#245 - Add CITATION.cff

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

#233 - T018: NAR Case Study

Pull Request - State: open - Opened by corey-taylor over 2 years ago - 3 comments
Labels: documentation

#223 - Test CI

Pull Request - State: closed - Opened by schallerdavid almost 3 years ago - 2 comments

#221 - Reminder: Remove pin for jinja2==3.0.3

Issue - State: open - Opened by dominiquesydow almost 3 years ago
Labels: dependencies

#220 - Note: Docs CI warnings not turned into errors anymore

Issue - State: open - Opened by dominiquesydow almost 3 years ago

#212 - integration of exercices with nbautoeval

Pull Request - State: closed - Opened by shalkya about 3 years ago - 2 comments

#211 - Interactive quiz with nbautoeval

Pull Request - State: closed - Opened by shalkya about 3 years ago - 2 comments

#152 - Reminder: Remove `jsonschema` from environments

Issue - State: closed - Opened by dominiquesydow over 3 years ago
Labels: dependencies

#148 - Issue on tutorial T010_binding_site_comparison

Issue - State: closed - Opened by andresilvapimentel over 3 years ago - 9 comments

#129 - Installing TeachOpenCADD on google colab

Issue - State: closed - Opened by andresilvapimentel over 3 years ago - 8 comments

#126 - T015: Docking with python API

Issue - State: closed - Opened by schallerdavid over 3 years ago
Labels: enhancement

#57 - WIP (no active development) - New talktorial: Chemical space

Pull Request - State: open - Opened by schallerdavid about 4 years ago - 1 comment
Labels: new talktorial

#30 - Use notebook metadata

Issue - State: closed - Opened by jaimergp over 4 years ago
Labels: enhancement

#25 - Add branding header to each notebook

Issue - State: closed - Opened by jaimergp over 4 years ago - 1 comment
Labels: enhancement

GitHub / volkamerlab/teachopencadd issues and pull requests