UnixJunkie / FASMIFRA

Related projects: ⓘ

• mqcomplab / bitbirch
  BitBIRCH clustering algorithm
  ☆26Updated last month
• jensengroup / ESNUEL
  Estimating Nucleophilicity and Electrophilicity with Automated Quantum Chemistry-Based Computations of Methyl Affinities
  ☆10Updated 7 months ago
• ppqm / ppqm
  Enable cheminformatics and quantum chemistry
  ☆72Updated 8 months ago
• lcmd-epfl / EquiReact
  ☆18Updated 2 months ago
• lich-uct / syba
  Synthetic Bayesian Classification
  ☆40Updated 3 years ago
• westpa / westpa_tutorials
  Tutorials and additional documentation for the WESTPA suite
  ☆13Updated last month
• graeter-group / grappa
  A Machine Learned Molecular Mechanics Force Field with integration into GROMACS and OpenMM
  ☆33Updated last week
• patonlab / CASCADE
  CAlculation of NMR Chemical Shifts using Deep LEarning
  ☆57Updated last year
• 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.
  ☆41Updated last month
• molinfo-vienna / CDPKit
  The Chemical Data Processing Toolkit
  ☆65Updated last week
• rinikerlab / DASH-tree
  Partial Charge assignment for Molecular Dynamics
  ☆15Updated last month
• alchemistry / alchemical-best-practices
  Best practice document for alchemical free energy calculations going to livecoms journal
  ☆62Updated 2 months ago
• PatWalters / silly_walks
  Identifying silly molecules
  ☆15Updated 2 years ago
• arwalkerlab / AutoParams
  ☆25Updated 8 months ago
• hutchisonlab / QupKake
  Machine Learning model for molecular micro-pKa prediction
  ☆29Updated 3 months ago
• RPirie96 / RGMolSA
  ☆33Updated 6 months ago
• patonlab / DBSTEP
  DBSTEP: DFT-based Steric Parameters - python-based tool to extract molecular shape and steric descriptors from essentially any structure …
  ☆48Updated 2 months ago
• czodrowskilab / Machine-learning-meets-pKa
  ☆70Updated last year
• isayevlab / aimnetnse
  AIMNet-NSE model
  ☆42Updated 9 months ago
• ci-lab-cz / easydock
  ☆35Updated last month
• vfscalfani / CSN_tutorial
  Jupyter Notebook Tutorials for Creating Chemical Space Networks
  ☆30Updated 8 months ago
• tsudalab / ACP4
  AutoCorrelation of Pharmacophore Features
  ☆15Updated last year
• gnina / SolTranNet
  Implementation of the SolTranNet tool utilizing the molecular transformer to predict aqueous solubility
  ☆33Updated 3 years ago
• hesther / reactiondatabase
  A database of reaction properties containing the atom-mapped reaction SMILES and the target properties.
  ☆29Updated 5 months ago
• bobbypaton / Sterimol
  Calculate Sterimol Parameters from Sructure Input/Output Files
  ☆20Updated 3 years ago
• PatWalters / TS
  Thompson Sampling
  ☆49Updated 2 months ago
• dkoes / qsar-tools
  Scripts for assisting in modeling quantitative structure activity relationships from 2D chemical data
  ☆52Updated 2 years ago
• IFMlab / ChemFlow
  Computational Chemistry Workflows
  ☆52Updated 2 years ago
• kienerj / molecule-slide-generator
  Generate images of molecules and their properties for use in presentations and reports
  ☆44Updated 2 years ago
• CCPBioSim / fesetup
  A tool for setting up free energy simulations.
  ☆34Updated last year