Alternatives and similar repositories for molfeat:

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

• maabuu / posebusters
  Plausibility checks for generated molecule poses.
  ☆251Updated 2 weeks ago
• MorganCThomas / MolScore
  An automated scoring function to facilitate and standardize the evaluation of goal-directed generative models for de novo molecular desig…
  ☆164Updated last week
• chemosim-lab / ProLIF
  Interaction Fingerprints for protein-ligand complexes and more
  ☆383Updated last week
• datamol-io / safe
  A single model for all your molecular design tasks
  ☆102Updated 2 months ago
• ur-whitelab / exmol
  Explainer for black box models that predict molecule properties
  ☆292Updated last week
• isayevlab / Auto3D_pkg
  Auto3D generates low-energy conformers from SMILES/SDF
  ☆155Updated 6 months ago
• DrrDom / crem
  CReM: chemically reasonable mutations framework
  ☆215Updated last month
• PatWalters / useful_rdkit_utils
  Some useful RDKit functions
  ☆154Updated last month
• PatWalters / rd_filters
  A script to run structural alerts using the RDKit and ChEMBL
  ☆137Updated last year
• coleygroup / molpal
  active learning for accelerated high-throughput virtual screening
  ☆172Updated 8 months ago
• jrwnter / cddd
  Implementation of the Paper "Learning Continuous and Data-Driven Molecular Descriptors by Translating Equivalent Chemical Representations…
  ☆227Updated last year
• matteoferla / Fragmenstein
  Merging, linking and placing compounds by stitching bound compounds together like a reanimated corpse
  ☆183Updated 3 weeks ago
• UCLCheminformatics / ScaffoldGraph
  ScaffoldGraph is an open-source cheminformatics library, built using RDKit and NetworkX, for the generation and analysis of scaffold netw…
  ☆175Updated 3 years ago
• basf / MolPipeline
  A Python package for processing molecules with RDKit in scikit-learn
  ☆164Updated this week
• chembl / ChEMBL_Structure_Pipeline
  ChEMBL database structure pipelines
  ☆197Updated 5 months ago
• bp-kelley / descriptastorus
  Descriptor computation(chemistry) and (optional) storage for machine learning
  ☆242Updated 3 months ago
• hesther / espsim
  Scoring of shape and ESP similarity with RDKit
  ☆209Updated last year
• openforcefield / protein-ligand-benchmark
  Protein-Ligand Benchmark Dataset for Free Energy Calculations
  ☆163Updated 6 months ago
• Exscientia / molflux
  A foundational package for molecular predictive modelling
  ☆91Updated 4 months ago
• rxn4chemistry / rxnfp
  Reaction fingerprints, atlases and classification. Code complementing our Nature Machine Intelligence publication on "Mapping the space o…
  ☆171Updated 3 years ago
• EBjerrum / scikit-mol
  scikit-learn classes for molecular vectorization using RDKit
  ☆156Updated this week
• plinder-org / plinder
  Protein Ligand INteraction Dataset and Evaluation Resource
  ☆201Updated last week
• rdkit / mmpdb
  A package to identify matched molecular pairs and use them to predict property changes.
  ☆221Updated last month
• dockstring / dockstring
  A Python package for molecular docking with an extensive, highly-curated dataset and a set of realistic benchmark tasks for drug discover…
  ☆163Updated 2 months ago
• MolecularAI / deep-molecular-optimization
  Molecular optimization by capturing chemist’s intuition using the Seq2Seq with attention and the Transformer
  ☆147Updated last year
• polaris-hub / polaris
  Foster the development of impactful AI models in drug discovery.
  ☆116Updated this week
• swansonk14 / admet_ai
  Training and prediction scripts for Chemprop models trained on ADMET datasets
  ☆119Updated 4 months ago
• Acellera / moleculekit
  MoleculeKit: Your favorite molecule manipulation kit
  ☆210Updated 2 weeks ago
• MolecularAI / ReinventCommunity
  ☆158Updated 2 years ago
• choderalab / espaloma
  Extensible Surrogate Potential of Ab initio Learned and Optimized by Message-passing Algorithm 🍹https://arxiv.org/abs/2010.01196
  ☆223Updated 2 months ago