Alternatives and similar repositories for FASMIFRA:

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

• ppqm / ppqm
  Enable cheminformatics and quantum chemistry
  ☆72Updated last year
• molinfo-vienna / CDPKit
  The Chemical Data Processing Toolkit
  ☆83Updated this week
• westpa / westpa_tutorials
  Tutorials and additional documentation for the WESTPA suite
  ☆14Updated 6 months ago
• dkoes / qsar-tools
  Scripts for assisting in modeling quantitative structure activity relationships from 2D chemical data
  ☆59Updated 3 years ago
• bigginlab / ABFE_workflow
  This is a SnakeMake based workflow for ABFE calculations that can be easily scaled in a high-throughput manner via Slurm for example.
  ☆46Updated 4 months ago
• josejimenezluna / delfta
  Δ-QML for medicinal chemistry
  ☆98Updated last year
• patonlab / CASCADE
  CAlculation of NMR Chemical Shifts using Deep LEarning
  ☆58Updated last year
• Laboratoire-de-Chemoinformatique / Synt-On
  Open-source tool for synthons-based library design.
  ☆73Updated last month
• patonlab / DBSTEP
  DBSTEP: DFT-based Steric Parameters - python-based tool to extract molecular shape and steric descriptors from essentially any structure …
  ☆50Updated 3 months ago
• gnina / SolTranNet
  Implementation of the SolTranNet tool utilizing the molecular transformer to predict aqueous solubility
  ☆36Updated 3 years ago
• MobleyLab / SeparatedTopologies
  Exploratory work on free energy calculations with GROMACS using "separated topologies" approach (Rocklin et al., 2013).
  ☆23Updated 3 months ago
• michellab / a3fe
  Automated Adaptive Absolute alchemical Free Energy calculator
  ☆85Updated this week
• SoftServeInc / yield-paper
  ☆11Updated 2 years ago
• hutchisonlab / QupKake
  Machine Learning model for molecular micro-pKa prediction
  ☆39Updated 5 months ago
• lich-uct / syba
  Synthetic Bayesian Classification
  ☆40Updated 4 years ago
• DrrDom / rdkit-scripts
  rdkit scripts making life easier
  ☆63Updated last month
• IFMlab / ChemFlow
  Computational Chemistry Workflows
  ☆54Updated 2 years ago
• duerrsimon / substrate-scope-plot
  ☆53Updated 5 years ago
• isayevlab / aimnetnse
  AIMNet-NSE model
  ☆42Updated last year
• volkamerlab / maxsmi
  maxsmi: a guide to SMILES augmentation. Find the optimal SMILES augmentation for accurate molecular prediction.
  ☆32Updated last year
• MolecularAI / Lib-INVENT
  ☆56Updated last year
• openforcefield / openff-bespokefit
  Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.
  ☆64Updated this week
• vfscalfani / CSN_tutorial
  Jupyter Notebook Tutorials for Creating Chemical Space Networks
  ☆33Updated last year
• arwalkerlab / AutoParams
  ☆26Updated last year
• cole-group / FEgrow
  An Open-Source Molecular Builder and Free Energy Preparation Workflow
  ☆122Updated this week
• iwatobipen / chemo_info
  ☆32Updated 4 years ago
• lcmd-epfl / EquiReact
  Code to support the paper: P. van Gerwen, K. R. Briling, C. Bunne, V. R. Somnath, R. Laplaza, A. Krause, C. Corminboeuf, "3DReact: Geomet…
  ☆21Updated last month
• openochem / openochem
  ☆15Updated 7 months ago
• ASKCOS / askcos-data
  Data and model repository for the ASKCOS application
  ☆16Updated 3 years ago
• KurtzmanLab / SSTMap
  Solvation Structure and Thermodynamic Mapping
  ☆39Updated 11 months ago