Alternatives and similar repositories for pySmash:

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

• IFMlab / ChemFlow
  Computational Chemistry Workflows
  ☆54Updated 2 years ago
• yydiao1025 / MacFrag
  ☆20Updated last year
• kotori-y / Scopy
  An integrated negative design python library for desirable HTS/VS database design
  ☆44Updated 2 years ago
• tiantz17 / MolSHAP
  Source code for paper "MolSHAP: Interpreting Structure-Activity Relationships for Compound Optimization"
  ☆23Updated last year
• czodrowskilab / Machine-learning-meets-pKa
  ☆73Updated last year
• grisoniFr / scaffold_hopping_whales
  Code to perform scaffold hopping and virtual screening using WHALES descriptors.
  ☆31Updated 4 years ago
• ifyoungnet / ADMETlab
  A platform for systematic ADME evaluation of drug molecules, thereby accelerating the drug discovery process.
  ☆61Updated 8 months ago
• uibcdf / OpenPharmacophore
  An open library to work with pharmacophores.
  ☆44Updated last year
• meddwl / psearch
  3D ligand-based pharmacophore modeling
  ☆48Updated last year
• Xundrug / MolGpKa
  The graph-convolutional neural network for pka prediction
  ☆73Updated last year
• knu-lcbc / RetroTRAE
  Retrosynthetic prediction with Atom Environments
  ☆36Updated last year
• fimrie / DeepCoy
  ☆25Updated last year
• Laboratoire-de-Chemoinformatique / Synt-On
  Open-source tool for synthons-based library design.
  ☆73Updated last month
• karanicolaslab / PROTAC_ternary
  ☆18Updated 2 years ago
• coleygroup / del_qsar
  ☆30Updated 2 years ago
• Vfold-RNA / RLDOCK
  ☆31Updated 10 months ago
• quantaosun / Dock-MD-FEP
  Open Source, Automated free binding free energy calculation between protein and small molecule. An all-in-one workflow, free energy pertu…
  ☆50Updated 6 months ago
• MolecularAI / Lib-INVENT-dataset
  ☆19Updated last year
• mahendra-awale / medchem_moves
  ☆44Updated 4 years ago
• oxpig / DEVELOP
  ☆56Updated 11 months ago
• PatWalters / TS
  Thompson Sampling
  ☆60Updated last month
• Coughy1991 / Reaction_condition_recommendation
  Code for training machine learning model for reaction condition prediction
  ☆39Updated 4 years ago
• forlilab / Ringtail
  Package for storage and analysis of virtual screenings run with AutoDock-GPU and AutoDock Vina
  ☆43Updated this week
• czodrowskilab / VSFlow
  ☆86Updated last year
• MolecularAI / Lib-INVENT
  ☆56Updated last year
• wujialu / MF-SuP-pKa
  Pytorch implementation of “MF-SuP-pKa: multi-fidelity modeling with subgraph pooling mechanism for pKa prediction”
  ☆19Updated last year
• bm2-lab / DeepReac
  ☆17Updated 3 years ago
• SeonghwanSeo / DeepDL
  Official github for "Drug-likeness scoring based on unsupervised learning" (Chemical Science)
  ☆19Updated last year
• TuomoKalliokoski / HASTEN
  Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening
  ☆37Updated last year
• jRicciL / ML-ensemble-docking
  Improving Structure-Based Virtual Screening with Ensemble Docking and Machine Learning
  ☆23Updated 2 years ago