deepchem/deepchem issues and pull requests

#4154 - Robust baseclass

Pull Request - State: open - Opened by spellsharp 22 days ago

#4153 - Pip install deepchem installs old version 2.5.0

Issue - State: closed - Opened by rajeshkochi444 23 days ago - 4 comments

#4152 - Add lamb Optimizer to DeepChem

Pull Request - State: open - Opened by riya-singh28 23 days ago

#4151 - Added Pileup Featurizer to get pileup images from haplotype windows

Pull Request - State: closed - Opened by KitVB 24 days ago

#4150 - Ported RobustMultitask Classifier and RobustMultitask Regressor to PyTorch

Pull Request - State: open - Opened by spellsharp 24 days ago - 2 comments

#4149 - Porting RobustMultitask from TF to PyTorch

Pull Request - State: closed - Opened by spellsharp 25 days ago - 1 comment

#4148 - Irv branch

Pull Request - State: open - Opened by Harindhar10 25 days ago - 1 comment

#4147 - How to save and load a model properly?

Issue - State: open - Opened by PerfectDark99 26 days ago - 1 comment

#4146 - Adding OneFormer model to DeepChem

Pull Request - State: open - Opened by aaronrockmenezes 26 days ago - 1 comment

#4145 - Add MoLFormer model to DeepChem

Pull Request - State: closed - Opened by riya-singh28 27 days ago

#4144 - Adding Oneformer HF Wrapper

Pull Request - State: closed - Opened by aaronrockmenezes about 1 month ago - 1 comment

#4143 - Fix mtr finetuning

Pull Request - State: closed - Opened by riya-singh28 about 1 month ago

#4142 - added functionality to align reads using ssw algorithm

Pull Request - State: closed - Opened by KitVB about 1 month ago

#4141 - Units for u0 in QM9 dataset?

Issue - State: open - Opened by R-applet about 1 month ago

#4140 - modified wrong comment in tutorial and output section

Pull Request - State: closed - Opened by TRY-ER about 1 month ago - 1 comment

#4139 - fixing pyparsing issue in unit-tests by pinning to supported version for python 3.8

Pull Request - State: closed - Opened by TRY-ER about 1 month ago

#4138 - Added attribute descriptors to RDKitDescriptors

Pull Request - State: closed - Opened by frenio about 1 month ago

#4137 - Code for the "Neuron-by-neuron" visualization in the "Transfer_Learning_With_ChemBERTa_Transformers" tutorial?

Issue - State: open - Opened by Khrystofor19 about 1 month ago

#4136 - Loosening Tests for Ab modeling

Pull Request - State: open - Opened by dhuvik about 1 month ago

#4135 - Imports update

Pull Request - State: open - Opened by GreatRSingh about 1 month ago

#4134 - Added PyTorch implementation for creating custom graph convolution in TUTORIAL

Pull Request - State: closed - Opened by spellsharp about 2 months ago - 1 comment

#4133 - Compartment Models

Pull Request - State: open - Opened by GreatRSingh about 2 months ago - 1 comment

#4132 - Enhance GPU Support in DeepChem

Pull Request - State: open - Opened by mirsadra about 2 months ago - 1 comment

#4131 - Cleanup Final

Pull Request - State: open - Opened by GreatRSingh about 2 months ago - 2 comments

#4130 - Python 3.12 support

Issue - State: open - Opened by vanguard737 2 months ago - 1 comment

#4129 - DTI tutorial

Pull Request - State: open - Opened by anamika-yadav99 2 months ago - 6 comments

#4128 - Disease association tutorial

Pull Request - State: open - Opened by anamika-yadav99 2 months ago - 1 comment

#4127 - Nnxc and scf update

Pull Request - State: open - Opened by GreatRSingh 2 months ago

#4126 - dft data

Pull Request - State: open - Opened by GreatRSingh 2 months ago

#4125 - added polymer tutorials to the readme

Pull Request - State: closed - Opened by TRY-ER 2 months ago

#4124 - fixing the render issue for PSMILES tutorial

Pull Request - State: closed - Opened by TRY-ER 2 months ago

#4123 - Gramma Correction in ProteinLM_Tutorial0 notebook file

Pull Request - State: open - Opened by Steven-Yiran 2 months ago - 3 comments

#4122 - comment protbert test

Pull Request - State: closed - Opened by GreatRSingh 2 months ago

#4121 - fix to get accurate pileups with pysam

Pull Request - State: closed - Opened by KitVB 2 months ago

#4120 - Adding realignment functionality to deepvariant featurizer

Pull Request - State: open - Opened by KitVB 2 months ago

#4119 - Unable to featurize dataset of protein data bank

Issue - State: open - Opened by UNCG-JSNN 2 months ago - 3 comments

#4118 - Butina clustering uses Tanimoto distances but doc string says similarities

Issue - State: open - Opened by DominikJulian 2 months ago

#4117 - Enhancements and Bug Fixes in PDB Bind Data Processing Script: Enhancements of File Management, Error Handling and SMILES Generation

Pull Request - State: open - Opened by AnandPolamarasetti 2 months ago - 2 comments

#4115 - Fixed MolGAN implementation.

Pull Request - State: open - Opened by karannb 2 months ago

#4114 - Cleanup 3 [Requirements]

Pull Request - State: closed - Opened by GreatRSingh 2 months ago - 1 comment

#4113 - Cleanup - 2

Pull Request - State: closed - Opened by GreatRSingh 2 months ago

#4112 - fix to get accurate pileups with pysam

Pull Request - State: open - Opened by KitVB 2 months ago

#4111 - minor fix to get accurate pileups

Pull Request - State: closed - Opened by KitVB 2 months ago

#4110 - FESEM

Issue - State: open - Opened by maryam-pourjamal 3 months ago

#4109 - Cleanup-1 [termination condition and init file]

Pull Request - State: closed - Opened by GreatRSingh 3 months ago

#4108 - minor convention following

Pull Request - State: open - Opened by GreatRSingh 3 months ago

#4107 - ESM2 Model Class

Pull Request - State: open - Opened by elisagdelope 3 months ago

#4106 - Antibody Modeling (WIP)

Pull Request - State: closed - Opened by dhuvik 3 months ago - 3 comments

#4105 - Tutorial on PolyBERT

Pull Request - State: closed - Opened by TRY-ER 3 months ago - 1 comment

#4104 - Functional Domain analysis and Disease Association of target protein

Pull Request - State: closed - Opened by anamika-yadav99 3 months ago - 1 comment

#4103 - Cleanup-1 [ODE Tutorial update, inti fix, termination, minor dependency fix]

Pull Request - State: closed - Opened by GreatRSingh 3 months ago - 1 comment

#4102 - adding functionality to find candidate windows

Pull Request - State: closed - Opened by KitVB 3 months ago

#4101 - deepchem 2.8.0, error: '_GraphConvKerasModel' object has no attribute 'inputs'

Issue - State: open - Opened by clccer 3 months ago - 2 comments

#4100 - Fix deepchem Torch CI

Pull Request - State: closed - Opened by shreyasvinaya 3 months ago

#4099 - adding functionality to find candidate windows

Pull Request - State: closed - Opened by KitVB 3 months ago

#4098 - Changed ubuntu-latest to 20.04

Pull Request - State: closed - Opened by Shiva-sankaran 3 months ago - 3 comments

#4097 - Tutorial on PSMILES

Pull Request - State: closed - Opened by TRY-ER 3 months ago - 1 comment

#4096 - ImportError: cannot import name 'Composition' from 'pymatgen' (unknown location)

Issue - State: open - Opened by leigedove 3 months ago - 1 comment

#4095 - Dqc fix final

Pull Request - State: closed - Opened by GreatRSingh 3 months ago

#4094 - add: disable cache DiskDataset

Pull Request - State: open - Opened by gauthamk02 3 months ago

#4093 - Fixing image rendering for graph tutorial

Pull Request - State: closed - Opened by TRY-ER 3 months ago - 1 comment

#4092 - Fill Mask Pipeline to HuggingFace Model

Pull Request - State: closed - Opened by dhuvik 3 months ago

#4091 - Fill Mask Pipeline for DeepChem HuggingFace Model

Pull Request - State: closed - Opened by dhuvik 3 months ago - 1 comment

#4090 - Modified the original "Introduction to Equivariance" tutorial.

Pull Request - State: open - Opened by karannb 3 months ago - 1 comment

#4089 - CI TEST

Pull Request - State: open - Opened by GreatRSingh 3 months ago

#4088 - polymer represent wdgraph elaborated

Pull Request - State: closed - Opened by TRY-ER 3 months ago - 1 comment

#4087 - Dft 8 and Import Upgrades

Pull Request - State: open - Opened by GreatRSingh 3 months ago

#4086 - Linting fix

Pull Request - State: closed - Opened by Shiva-sankaran 3 months ago

#4085 - adding part (2/3) of deepvariant featurizer

Pull Request - State: closed - Opened by KitVB 4 months ago

#4084 - Renaming the title properly to show relevant title in polymer category section in website render

Pull Request - State: open - Opened by TRY-ER 4 months ago - 1 comment

#4083 - Ci fix

Pull Request - State: closed - Opened by Shiva-sankaran 4 months ago

#4082 - Rebased Protein LM Tutorial w. Elisa

Pull Request - State: closed - Opened by dhuvik 4 months ago - 1 comment

#4081 - ESM-2 Fine-Tuning for Protein Binding Sites Prediction Tutorial + UniProt Data Processing Guide

Pull Request - State: closed - Opened by elisagdelope 4 months ago - 2 comments

#4080 - Tutorial bioinfo

Pull Request - State: closed - Opened by Harindhar10 4 months ago - 1 comment

#4079 - Pinning torchdata to 0.7.1

Pull Request - State: closed - Opened by Shiva-sankaran 4 months ago - 2 comments

#4078 - Dgl version fix

Pull Request - State: closed - Opened by Shiva-sankaran 4 months ago

#4077 - fix dgl issue

Pull Request - State: closed - Opened by shreyasvinaya 4 months ago - 1 comment

#4076 - Fixes bert transformer

Pull Request - State: closed - Opened by GreatRSingh 4 months ago

#4075 - ProtBERT fix

Pull Request - State: closed - Opened by Shiva-sankaran 4 months ago

#4074 - Dft 8 final

Pull Request - State: closed - Opened by GreatRSingh 4 months ago - 3 comments

#4073 - Tutorial on weighted directed graph representation for polymers

Pull Request - State: closed - Opened by TRY-ER 4 months ago - 2 comments

#4072 - Small modification

Pull Request - State: closed - Opened by NimishaDey 4 months ago

#4071 - WeaveModel not working with cuda

Issue - State: open - Opened by soerenbrandt 4 months ago

#4070 - Crystallization Tendency Regression Tutorial

Pull Request - State: closed - Opened by TRY-ER 4 months ago - 1 comment

#4069 - druggability assessment tutorial

Pull Request - State: closed - Opened by anamika-yadav99 4 months ago - 2 comments

#4068 - adding part (1/3) of deepvariant realigner featurizer

Pull Request - State: closed - Opened by KitVB 4 months ago

#4067 - Add MXMNet Torch Model and its tests

Pull Request - State: open - Opened by riya-singh28 4 months ago - 1 comment

#4066 - Introduction To Equivariant Modelling in Materials Science Tutorial.

Pull Request - State: open - Opened by karannb 4 months ago - 1 comment

#4065 - Different predction results for solubility.

Issue - State: open - Opened by snoze 4 months ago - 1 comment

#4064 - Fix doctest in LambdaLRWithWarmup

Pull Request - State: closed - Opened by arunppsg 4 months ago - 1 comment

#4063 - Adding Graph Conv Model class

Pull Request - State: closed - Opened by NimishaDey 4 months ago

#4062 - modify: compile tutorial

Pull Request - State: closed - Opened by gauthamk02 4 months ago - 2 comments

#4061 - DiskDataset cache is broken because ndarray.nbytes returns invalid data

Issue - State: open - Opened by gehlhaarPfizer 4 months ago - 2 comments
Labels: bug, Contribution Welcome

#4060 - DiskDataset assumes the X field is populated, in several places

Issue - State: open - Opened by gehlhaarPfizer 4 months ago

#4059 - DiskDataset select() call assumes all data fields populated

Issue - State: open - Opened by gehlhaarPfizer 4 months ago - 4 comments
Labels: Contribution Welcome

GitHub / deepchem/deepchem issues and pull requests