Alternatives and similar repositories for workshop2022

Users that are interested in workshop2022 are comparing it to the libraries listed below

• GT4SD / molgx-core
  IBM Molecule Generation Experience (MolGX) is a tool to accelerate an AI-driven design of new materials.
  ☆15Updated 3 years ago
• deepchem / deepdock
  An experimental package for deep learning for molecular docking
  ☆20Updated 5 years ago
• cisert / bcpaff
  Exploring protein-ligand binding affinity prediction with electron density-based geometric deep learning
  ☆12Updated 2 years ago
• ETHmodlab / molecular_design_with_beam_search
  ☆23Updated 4 years ago
• nanxstats / logd74
  A high-quality hand-curated logD7.4 dataset of 1,130 compounds
  ☆22Updated 7 years ago
• whitead / marvis
  VMD Audio/Text control with natural language
  ☆19Updated 4 years ago
• josejimenezluna / xaibench_tf
  Supporting models and data to doi 10.1021/acs.jcim.1c01163
  ☆15Updated 3 years ago
• aspuru-guzik-group / assessing_mol_prediction_confidence
  https://arxiv.org/abs/2102.11439
  ☆20Updated 4 years ago
• hesther / templatecorr
  Hierarchical template correction for chemical reactions
  ☆17Updated last year
• coleygroup / QM-augmented_GNN
  ☆20Updated 2 years ago
• rxn4chemistry / OpenNMT-py
  RXN fork of OpenNMT-py - Open Source Neural Machine Translation in PyTorch
  ☆26Updated last year
• davkovacs / MTExplainer
  This is an updated version of the MolecularTransformer of Schwaller et. al.
  ☆13Updated 3 years ago
• learningmatter-mit / PatentChem
  Downloads USPTO patents and finds molecules related to keyword queries
  ☆66Updated last year
• ur-whitelab / nmrgnn
  Graph neural network for predicting NMR chemical shifts
  ☆53Updated 3 years ago
• suneelbvs / DiffDock
  Colab version of "DiffDock: : Diffusion Steps, Twists, and Turns for Molecular Docking"
  ☆26Updated 2 years ago
• Accio / AMIDD
  Introduction to Applied Mathematics and Informatics in Drug Discovery (AMIDD)
  ☆32Updated last week
• GLambard / SMILES-X
  Autonomous characterization of molecular compounds from small datasets without descriptors
  ☆44Updated 4 months ago
• itakigawa / pyg_chemprop
  A concise and easy-to-customize reimplementation of "ChemProp" (Yang et al, 2019) in PyTorch Geometric.
  ☆23Updated 3 years ago
• vogt-m / ccbmlib
  Modeling Tanimoto distributions for RDKit
  ☆18Updated 5 years ago
• lhirschfeld / ChempropUncertaintyQuantification
  Message Passing Neural Networks for Molecule Property Prediction
  ☆24Updated 5 years ago
• devalab / CIGIN
  AAAI 2020: Chemically Interpretable Graph Interaction Network for Prediction of Pharmacokinetic Properties of Drug-like Molecules
  ☆35Updated 3 years ago
• ZimmermanGroup / ActiveTransfer
  ☆15Updated 3 years ago
• MolecularAI / Deep-Drug-Coder
  ☆17Updated 2 years ago
• volkamerlab / maxsmi
  maxsmi: a guide to SMILES augmentation. Find the optimal SMILES augmentation for accurate molecular prediction.
  ☆34Updated last year
• czodrowskilab / 5minfame
  ☆38Updated 2 years ago
• colab-db / colab-db.github.io
  Repository of Jupyter Notebooks on Colab, Binder and Huggingface for Bio, Chemistry and Physics
  ☆13Updated 2 years ago
• lucianlschan / Conformer-Geometry
  ☆12Updated 7 years ago
• TVect / mol_property
  Prediction of pKa from chemical structure using machine learning approaches，molecular similarity and so on
  ☆24Updated last year
• choderalab / gimlet
  Graph Inference on MoLEcular Topology
  ☆26Updated 2 years ago
• shenwanxiang / ChemBench
  MoleculeNet benchmark dataset & MolMapNet dataset
  ☆63Updated 3 years ago