chemprop/chemprop issues and pull requests

#286 - Added the ability to predict multiple smiles via the web interface

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

#285 - simplify `MoleculeDatapoint`

Pull Request - State: closed - Opened by davidegraff over 2 years ago - 1 comment

#282 - MPN / MoleculeModel refactoring

Pull Request - State: closed - Opened by davidegraff over 2 years ago - 3 comments

#280 - Atomic/bond targets prediction

Pull Request - State: closed - Opened by shihchengli over 2 years ago - 68 comments

#271 - Feature precomputation

Pull Request - State: closed - Opened by colinrsmall over 2 years ago - 16 comments

#266 - [FEATURE]: modular `Featurizer` class and better dataloading

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

#265 - Perform data import once + crossval_index_file format

Issue - State: closed - Opened by ploustalot over 2 years ago - 7 comments
Labels: v1-wontfix

#264 - [BUG]: HPO "AttributeError: 'numpy.random.mtrand.RandomState' object has no attribute 'integers'"

Issue - State: closed - Opened by rchae01 over 2 years ago - 3 comments
Labels: bug

#262 - Refactor/featurization params

Pull Request - State: closed - Opened by davidegraff over 2 years ago - 15 comments

#261 - [BUG]: Custom bond features for 1-atom, 0-bond molecule

Issue - State: closed - Opened by hesther over 2 years ago - 2 comments
Labels: bug, wontfix, v1-wontfix

#260 - Adding checks for if MoleculeDataset has length zero to prevent index…

Pull Request - State: closed - Opened by swansonk14 over 2 years ago - 5 comments

#254 - [BUG]: chemprop_hyperopt directory issue

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

#251 - Parallel feature generation

Pull Request - State: closed - Opened by guyrosin over 2 years ago - 4 comments

#250 - [FEATURE]: Run molecules through feature generators in batches rather than as single molecules

Issue - State: closed - Opened by colinrsmall over 2 years ago - 3 comments
Labels: enhancement

#249 - [FEATURE]: automatic deployment

Issue - State: closed - Opened by davidegraff almost 3 years ago - 1 comment
Labels: enhancement

#238 - New loss functions and metrics

Pull Request - State: closed - Opened by cjmcgill almost 3 years ago - 5 comments

#230 - Molecule Index for Splitting Functions and Assorted Other Splitting Changes

Pull Request - State: closed - Opened by cjmcgill almost 3 years ago - 1 comment

#223 - Feature: remove monolithic args

Pull Request - State: closed - Opened by davidegraff almost 3 years ago - 7 comments

#220 - Quiet option for predict

Issue - State: closed - Opened by hesther about 3 years ago - 1 comment
Labels: enhancement

#219 - Multi-target Multi-fold 1-ensemble

Issue - State: closed - Opened by cjmcgill about 3 years ago - 1 comment
Labels: bug, wontfix, v1-wontfix

#216 - pip bugfix

Pull Request - State: closed - Opened by hesther about 3 years ago - 22 comments

#214 - Model interpretation in Python script takes several minutes

Issue - State: closed - Opened by iwwwish about 3 years ago - 8 comments
Labels: enhancement

#205 - Small bug with resume_experiment model

Issue - State: closed - Opened by hesther about 3 years ago - 1 comment
Labels: bug, wontfix, v1-wontfix

#203 - D-MPNN architecture

Issue - State: closed - Opened by al967 about 3 years ago - 7 comments

#194 - Increment Version Number

Pull Request - State: closed - Opened by cjmcgill over 3 years ago

#192 - Latent Representation for Ensemble and from FFN

Pull Request - State: closed - Opened by cjmcgill over 3 years ago - 2 comments

#191 - Dummy PR to test github actions

Pull Request - State: closed - Opened by cjmcgill over 3 years ago - 4 comments

#147 - Am I using ChemProp Correctly?

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

#136 - Pip installation doesn't include schema.sql for web app

Issue - State: closed - Opened by mefortunato almost 4 years ago - 1 comment
Labels: bug

#134 - Hyperparameter Optimization

Issue - State: closed - Opened by nathanmlim almost 4 years ago - 2 comments
Labels: enhancement, mlpds

#129 - Risk of shared library incompatibility

Issue - State: closed - Opened by mliu49 almost 4 years ago - 3 comments
Labels: bug

#115 - Multiprocessing sets global variables back to default in MoleculeDataLoader (Python 3.8, macOS)

Issue - State: closed - Opened by hesther almost 4 years ago - 1 comment
Labels: enhancement

#113 - WARNING:root:No normalization for BCUT2D_MWHI

Issue - State: closed - Opened by hmmm7 almost 4 years ago - 10 comments

#93 - The problem with mc_bin_client.py file

Issue - State: closed - Opened by ismorphism about 4 years ago - 3 comments

#88 - hyperparameter optimization uses test set instead of validation set

Issue - State: closed - Opened by kevingreenman about 4 years ago - 7 comments

#43 - modularize MoleculeModel

Issue - State: closed - Opened by davidegraff over 4 years ago - 6 comments
Labels: enhancement

Ecosyste.ms: Issues

GitHub / chemprop/chemprop issues and pull requests