Alternatives and similar repositories for silly_walks

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

• matteoferla / molecular_rectifier
  Given an RDKit molecule that does not sanitise, correct it until it does
  ☆41Updated last year
• volkamerlab / plipify
  ☆18Updated 2 years ago
• PatWalters / fragment_expansion
  Software tools for fragment-based drug discovery (FBDD)
  ☆27Updated 5 years ago
• openforcefield / openff-sage
  Scripts, inputs and the results generated as part of the training the Sage line of OpenFF force fields.
  ☆21Updated 4 months ago
• choderalab / espaloma-charge
  Standalone charge assignment from Espaloma framework.
  ☆43Updated last month
• MobleyLab / SeparatedTopologies
  Exploratory work on free energy calculations with GROMACS using "separated topologies" approach (Rocklin et al., 2013).
  ☆28Updated 11 months ago
• openforcefield / openff-fragmenter
  Fragment molecules for quantum mechanics torsion scans
  ☆45Updated last month
• ppqm / ppqm
  Enable cheminformatics and quantum chemistry
  ☆77Updated last year
• gnina / SolTranNet
  Implementation of the SolTranNet tool utilizing the molecular transformer to predict aqueous solubility
  ☆39Updated 4 years ago
• choderalab / neutromeratio
  Tautomer ratios in solution
  ☆26Updated 4 years ago
• duartegroup / molfunc
  fast functionalisation of molecules
  ☆37Updated 4 years ago
• OpenFreeEnergy / ExampleNotebooks
  Notebooks demonstrating how to do simple tasks related to free energy calculations.
  ☆55Updated last week
• PodewitzLab / PyConSolv
  ☆25Updated 4 months ago
• openforcefield / openff-recharge
  An automated framework for generating optimized partial charges for molecules
  ☆39Updated last month
• openforcefield / cmiles
  Generate canonical molecule identifiers for quantum chemistry database
  ☆23Updated 4 years ago
• cdsgroup / resp
  A. Alenaizan's restricted electrostatic potential (RESP) plugin to Psi4
  ☆34Updated 4 months ago
• RPirie96 / RGMolSA
  ☆35Updated last year
• UnixJunkie / dimorphite_dl
  Mirror of https://git.durrantlab.pitt.edu/jdurrant/dimorphite_dl/
  ☆19Updated 3 years ago
• MobleyLab / SolvationToolkit
  In-house tools for setting up arbitrary solute-solvent mixtures for simulation in GROMACS, Amber, OpenMM or other codes
  ☆33Updated 5 years ago
• UAMCAntwerpen / LEADD
  Lamarckian Evolutionary Algorithm for de novo Drug Design
  ☆27Updated 2 years ago
• WahlOya / Tautobase
  Contains relevant project files to publicly available tautomer database "Tautobase"
  ☆19Updated 3 years ago
• choderalab / qmlify
  ☆44Updated 3 years ago
• denoptim-project / DENOPTIM
  DENOPTIM is a software package for de novo design and virtual screening of functional molecules of any kind.
  ☆38Updated 2 weeks ago
• rinikerlab / Ensembler
  Ensembler is a python package that provides fast and easy access to 1D and 2D model system simulations. It can be used for method develop…
  ☆55Updated last year
• OpenFreeEnergy / cinnabar
  Package for consistent reporting of relative free energy results
  ☆40Updated last week
• cimm-kzn / 3D-MIL-QSAR
  Conformer multi-instance machine Learning
  ☆59Updated last month
• MDAnalysis / MDAnalysisData
  Access to data for workshops and extended tests of MDAnalysis.
  ☆17Updated last year
• MobleyLab / chemper
  Repository for Chemical Perception Sampling Tools
  ☆21Updated last year
• coleygroup / QM-augmented_GNN
  ☆20Updated 2 years ago
• hesther / reactiondatabase
  A database of reaction properties containing the atom-mapped reaction SMILES and the target properties.
  ☆34Updated last year