Alternatives and similar repositories for RI

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

• InfOmics / RI-DS
  A subgraph isomorphism algorithm.
  ☆13Updated 4 years ago
• StructureGenerator / surge
  A Fast Chemical Graph Generator
  ☆81Updated 2 years ago
• pdobsan / pynauty
  Isomorphism testing and automorphisms of graphs
  ☆65Updated 8 months ago
• Ryan-Rhys / FlowMO
  Library for training Gaussian Processes on Molecules
  ☆36Updated 3 years ago
• baoilleach / partialsmiles
  A validating SMILES parser, with support for incomplete SMILES
  ☆26Updated 4 months ago
• ur-whitelab / nmrgnn
  Graph neural network for predicting NMR chemical shifts
  ☆49Updated 3 years ago
• Jonas-Verhellen / Bayesian-Illumination
  Bayesian Illumination is an accelerated generative model for optimization of small molecules.
  ☆17Updated last month
• bowman-lab / enspara
  Modeling molecular ensembles with scalable data structures and parallel computing
  ☆35Updated last week
• IUPAC / IUPAC_SMILES_plus
  IUPAC SMILES+ Specification
  ☆37Updated last year
• khinsen / MMTK
  The Molecular Modelling Toolkit
  ☆52Updated last month
• Bayer-Group / eqgat
  Research repository for the proposed equivariant graph attention network that operates on large biomolecules proposed by Le et al. (2022)
  ☆19Updated 2 years ago
• aspuru-guzik-group / Pasithea
  Deep Molecular Dreaming
  ☆25Updated last year
• xmwebb / GBCG
  ☆11Updated 6 years ago
• AustinT / mol_ga
  Simple, lightweight package for genetic algorithms on molecules
  ☆56Updated 7 months ago
• csms-ethz / CombiFF
  CombiFF: automatized force-field optimization by the CSMS group at ETH Zürich
  ☆17Updated 2 years ago
• AstraZeneca / hsqc_structure_elucidation
  Implementation of the SGNN graph neural network for 1H and 13C NMR prediction and a tool for distinguishing different molecules based on …
  ☆15Updated last year
• yesint / pteros
  Modern and fast molecular analysis and modeling library for C++ and Python
  ☆36Updated last month
• MolecularAI / route-distances
  Tools and routines to calculate distances between synthesis routes and to cluster them.
  ☆21Updated 2 months ago
• isayevlab / DRACON
  ☆17Updated last year
• khoivan88 / pka_lookup
  Python script to lookup pKa values
  ☆26Updated 7 months ago
• timvdm / Smiley
  An OpenSMILES compliant C++ SMILES/SMARTS parser
  ☆15Updated 9 years ago
• MolecularAI / maize
  A graph-based workflow manager for computational chemistry pipelines
  ☆52Updated 2 months ago
• patonlab / CASCADE
  CAlculation of NMR Chemical Shifts using Deep LEarning
  ☆58Updated 2 years ago
• NREL / rlmolecule
  A reinforcement learning library for material and molecule optimization
  ☆30Updated last year
• LLNL / MemSurfer
  MemSurfer is a software tool to compute bilayer membrane surfaces.
  ☆25Updated last year
• schrodinger / maeparser
  maestro file parser
  ☆25Updated last month
• Xiangyan93 / Chem-Graph-Kernel-Machine
  Machine Learning using marginalized graph kernel for chemical molecules.
  ☆13Updated last year
• asad / SMSD
  SMSD is a Java based software library for finding Maximum Common Subgraph (MCS)/ Substructure between small molecules.
  ☆44Updated 10 months ago
• BioKT / MasterMSM
  Python package for generating Markov state models
  ☆18Updated 2 years ago
• NREL / alfabet
  Machine learning predictions of bond dissociation energy
  ☆61Updated 8 months ago