Alternatives and similar repositories for fragalysis-api

Users that are interested in fragalysis-api are comparing it to the libraries listed below

• otayfuroglu / deepQM
  ☆28Updated 2 months ago
• Xundrug / MolTaut
  MolTaut, a tool for the rapid generation of favorable states of drug-like molecules in water
  ☆17Updated 2 years ago
• openforcefield / openff-sage
  Scripts, inputs and the results generated as part of the training the Sage line of OpenFF force fields.
  ☆21Updated 2 weeks ago
• ambrishroy / LIGSIFT
  LIGSIFT: An open-source tool for ligand structural alignment and virtual screening
  ☆15Updated 7 years ago
• PatWalters / fragment_expansion
  Software tools for fragment-based drug discovery (FBDD)
  ☆27Updated 5 years ago
• UnixJunkie / dimorphite_dl
  Mirror of https://git.durrantlab.pitt.edu/jdurrant/dimorphite_dl/
  ☆18Updated 2 years ago
• RPirie96 / RGMolSA
  ☆34Updated last year
• ljmartin / dockop
  faster docking
  ☆19Updated 4 years ago
• choderalab / neutromeratio
  Tautomer ratios in solution
  ☆26Updated 3 years ago
• pfizer-opensource / TorsionNet
  A Deep Neural Network to predict small molecule torsion energy profiles with the accuracy of QM
  ☆39Updated 2 years ago
• Gallicchio-Lab / openmm-atmmetaforce-plugin
  An OpenMM plugin that implements the Alchemical Transfer Potential
  ☆40Updated 2 years ago
• vanderkamp / enlighten2
  Protocols and tools to run (automated) atomistic simulations of enzyme-ligand systems
  ☆19Updated 3 years ago
• forcefield / DiffNet
  ☆21Updated 4 years ago
• SENSAAS / sensaas
  Shape-based alignment of molecules using 3D point-based representation
  ☆21Updated last year
• MobleyLab / SeparatedTopologies
  Exploratory work on free energy calculations with GROMACS using "separated topologies" approach (Rocklin et al., 2013).
  ☆27Updated 7 months ago
• WahlOya / Tautobase
  Contains relevant project files to publicly available tautomer database "Tautobase"
  ☆19Updated 2 years ago
• wiederm / endstate_correction
  Endstate corrections from MM to QML potential
  ☆13Updated last year
• Martini-Force-Field-Initiative / OLIVES
  ☆11Updated 8 months ago
• SPICA-group / spica-tools
  Tools for coarse-grained molecular dynamics simulations using the SPICA force field
  ☆12Updated 3 months ago
• choderalab / qmlify
  ☆44Updated 3 years ago
• arwalkerlab / AutoParams
  ☆27Updated last year
• leeping / OpenMM-MD
  Lee-Ping's general purpose script for running OpenMM molecular dynamics simulations
  ☆28Updated last year
• rdkit / shape-it
  Updated version of Silicos-it's shape-based alignment tool
  ☆42Updated last year
• samplchallenges / SAMPL9
  ☆29Updated last year
• rinikerlab / reeds
  This pipeline is executing a RE-EDS run for relative free energy calculations. It can be used for example for calculation of hydration fr…
  ☆31Updated last month
• mahendra-awale / medchem_moves
  ☆45Updated 4 years ago
• shirtsgroup / cg_openmm
  Tools to build coarse grained models and perform simulations with OpenMM
  ☆24Updated 2 years ago
• hutchisonlab / QupKake
  Machine Learning model for molecular micro-pKa prediction
  ☆43Updated 9 months ago
• drazen-petrov / SMArt
  ☆29Updated this week
• Shualdon / QupKake
  ☆31Updated last year