Alternatives and similar repositories for fragmentation_algorithm

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

• NatLabRockies / m2p
  ☆35Updated 6 months ago
• IUPAC / Dissociation-Constants
  This repository includes pKa data obtained from measurements in aqueous solutions, digitized and curated from reference books published b…
  ☆81Updated 2 months ago
• TheJacksonLab / OpenMacromolecularGenome
  ☆21Updated 11 months ago
• patonlab / DBSTEP
  DBSTEP: DFT-based Steric Parameters - python-based tool to extract molecular shape and steric descriptors from essentially any structure …
  ☆55Updated last year
• PEJpOhno / SMiPoly
  rule-based virtual polymer library generator
  ☆47Updated last month
• Ramprasad-Group / PSP
  PSP is a python toolkit for predicting atomic-level structural models for a range of polymer geometries.
  ☆47Updated last year
• TUHH-TVT / openCOSMO-RS_py
  ☆92Updated 3 months ago
• Martini-Force-Field-Initiative / M3-Small-Molecules
  Martini 3 small molecule database
  ☆69Updated 3 months ago
• Exscientia / physicsml
  A package for all physics based/related models
  ☆54Updated last year
• ppqm / ppqm
  Enable cheminformatics and quantum chemistry
  ☆77Updated 2 years ago
• Isra3l / ligpargen
  ☆78Updated last year
• alejandrosantanabonilla / pysoftk
  Python program for modelling and simulating polymers.
  ☆39Updated last month
• TUHH-TVT / openCOSMO-RS_conformer_pipeline
  ☆30Updated last month
• MoleculeResolver / molecule-resolver
  Automagically resolve the best structure for molecules across several databases from identifiers
  ☆39Updated 2 weeks ago
• isayevlab / aimnetcentral
  AIMNet2: Fast and accurate machine-learned interatomic potential for molecular dynamics simulations
  ☆62Updated 3 weeks ago
• CCQC / janus
  Python library for adaptive QM/MM methods
  ☆28Updated 5 years ago
• samplchallenges / SAMPL8
  Challenge details, inputs, and (eventually) results for the SAMPL8 series of challenges
  ☆25Updated 7 months ago
• GMPavanLab / Swarm-CG
  Swarm-CG: Automatic Parametrization of Bonded Terms in MARTINI-based Coarse-Grained Models of Simple to Complex Molecules via Fuzzy Self-…
  ☆46Updated last year
• JacksonBurns / fastsolv
  fastsolv python package, website, and paper code
  ☆38Updated 5 months ago
• NREL / alfabet
  Machine learning predictions of bond dissociation energy
  ☆66Updated last year
• tbereau / auto_martini
  Automatic MARTINI parametrization of small organic molecules
  ☆72Updated 7 months ago
• Bene94 / SMILES2PropertiesTransformer
  A smile is all you need: Predicting limiting activity coefficients from SMILES with natural language processing
  ☆22Updated last year
• cgrambow / ard_gsm
  Automated reaction discovery and dataset generation with the growing string method
  ☆21Updated 5 years ago
• essex-lab / grand
  A Python module for carrying out GCMC insertions and deletions of water molecules in OpenMM.
  ☆74Updated 2 years ago
• hutchisonlab / QupKake
  Machine Learning model for molecular micro-pKa prediction
  ☆49Updated last year
• patonlab / CASCADE
  CAlculation of NMR Chemical Shifts using Deep LEarning
  ☆63Updated 2 years ago
• patonlab / wSterimol
  Generate Boltzmann-weighted Sterimol Steric Parameters for Conformationally-Flexible Substituents
  ☆32Updated 3 years ago
• simonmb / fragmentation_algorithm_paper
  Two algorithms to fragment molecules into specified molecular subunits (e.g. functional groups)
  ☆35Updated 3 years ago
• ccdc-opensource / csd-python-api-scripts
  Example scripts using the CSD Python API
  ☆86Updated last month
• SEDenmarkLab / molli
  Molecular Library Toolbox
  ☆62Updated 2 weeks ago