Alternatives and similar repositories for TorsiFlex

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

• mc-robinson / LigParGen
  Command line tool providing BOSS generated OPLS-AA/CM1A(-LBCC) parameters for organic molecules and ligands.
  ☆11Updated 8 years ago
• ZimmermanGroup / conformer-rl
  A deep reinforcement learning library for conformer generation.
  ☆19Updated last year
• hstern2 / amsr
  Another Molecular String Representation
  ☆10Updated 2 weeks ago
• tsudalab / rxngenerator
  A generative model for molecular generation via multi-step chemical reactions
  ☆14Updated last year
• n-yoshikawa / ob-fragment-generation
  ☆13Updated 6 years ago
• iwatobipen / rdk_confgen
  ☆20Updated 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 7 months ago
• andersx / mcdock
  McDock: Simple Monte Carlo docking algorithm in C++
  ☆10Updated 9 years ago
• jules-leguy / BBOMol
  Surrogate-based black-box optimization method for molecular properties
  ☆12Updated 3 years ago
• ifyoungnet / Chemopy
  ChemoPy: freely available python package for computational biology and chemoinformatics.
  ☆13Updated 4 years ago
• SqrtNegInf / SMARTS
  SMARTS: 'regular expressions' for chemical structures
  ☆21Updated 7 years ago
• alberdom88 / moo-denovo
  Automated de novo design of drug-like molecular libraries based on deep learning multi-objective optimization
  ☆13Updated 5 years ago
• TanemuraKiyoto / AutoGraph
  AutoGraph: autonomous graph based clustering of metabolite conformations
  ☆12Updated 3 years ago
• choderalab / neutromeratio
  Tautomer ratios in solution
  ☆28Updated 4 years ago
• duartegroup / molfunc
  fast functionalisation of molecules
  ☆39Updated 4 years ago
• Xundrug / MolTaut
  MolTaut, a tool for the rapid generation of favorable states of drug-like molecules in water
  ☆19Updated 3 years ago
• hille721 / solvatum
  Solv@TUM - The Solvation Free Energy Database
  ☆13Updated last year
• SheffieldChemoinformatics / molsg
  ☆11Updated 7 years ago
• SENSAAS / sensaas
  Shape-based alignment of molecules using 3D point-based representation
  ☆23Updated last year
• jyosa / MaPhi
  MaPhi is a program written in python for Linux, which compute descriptors for a set of molecules for chemoinformatics studies.
  ☆14Updated 3 years ago
• QChASM / Aaron
  AARON (An Automated Reaction Optimizer for New catalysts) automates DFT optimizations of TS structures for asymmetric catalytic reactions…
  ☆16Updated 5 years ago
• PodewitzLab / PyConSolv
  ☆27Updated 7 months ago
• mcsorkun / Conformer-Search
  A simple workflow for minimum energy conformer search based on force field optimization methods (UFF and MMFF94) available from RDKit.
  ☆13Updated 5 years ago
• UAMCAntwerpen / LEADD
  Lamarckian Evolutionary Algorithm for de novo Drug Design
  ☆27Updated 2 years ago
• PatWalters / fragment_expansion
  Software tools for fragment-based drug discovery (FBDD)
  ☆27Updated 5 years ago
• MolecularAI / NonadditivityAnalysis
  Notebook for standardization of actvity data, nonadditivity analysis and its evaluation.
  ☆12Updated 2 years ago
• coleygroup / QM-augmented_GNN
  ☆21Updated 3 years ago
• lucianlschan / Conformer-Geometry
  ☆12Updated 7 years ago
• xchem / fragalysis-api
  A python API for fragalysis (fragalysis.diamond.ac.uk)
  ☆13Updated 2 years ago
• FragIt / fragit-main
  FragIt main repository
  ☆26Updated 10 months ago