Alternatives and similar repositories for uvvisml

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

• NREL / alfabet
  Machine learning predictions of bond dissociation energy
  ☆64Updated last year
• aspuru-guzik-group / Tartarus
  A Benchmarking Platform for Realistic And Practical Inverse Molecular Design
  ☆77Updated 4 months ago
• reymond-group / drfp
  An NLP-inspired chemical reaction fingerprint based on basic set arithmetic.
  ☆70Updated 3 months ago
• lich-uct / syba
  Synthetic Bayesian Classification
  ☆46Updated 4 years ago
• mjwen / bondnet
  A graph neural network for the prediction of bond dissociation energies for molecules of any charge.
  ☆64Updated last week
• coleygroup / polymer-chemprop
  Message Passing Neural Networks for Molecule Property Prediction
  ☆47Updated 2 years ago
• sustainable-processes / ORDerly
  Chemical reaction data & benchmarks. Extraction and cleaning of data from Open Reaction Database (ORD)
  ☆108Updated 2 months ago
• aspuru-guzik-group / JANUS
  Code for the paper "JANUS: Parallel Tempered Genetic Algorithm Guided by Deep Neural Networks for Inverse Molecular Design"
  ☆84Updated 3 years ago
• coleygroup / ML4MolEng
  Materials for the course Machine Learning for Molecular Engineering (3/7/10/20.C01/C51)
  ☆24Updated 4 months ago
• MolecularAI / reaction_utils
  Utilities for working with datasets of chemical reactions, reaction templates and template extraction.
  ☆78Updated 2 months ago
• atomistic-machine-learning / schnetpack-gschnet
  G-SchNet extension for SchNetPack
  ☆60Updated 10 months ago
• CDDLeiden / QSPRpred
  A tool for creating Quantitative Structure Property/Activity Relationship (QSPR/QSAR) models.
  ☆72Updated 6 months ago
• dptech-corp / Uni-pKa
  The official repository of Uni-pKa
  ☆72Updated 5 months ago
• Xundrug / MolGpKa
  The graph-convolutional neural network for pka prediction
  ☆85Updated last year
• patonlab / CASCADE
  CAlculation of NMR Chemical Shifts using Deep LEarning
  ☆58Updated 2 years ago
• isayevlab / aimnetcentral
  ☆40Updated last month
• JacksonBurns / py2opsin
  Simple Python interface to OPSIN: Open Parser for Systematic IUPAC nomenclature
  ☆62Updated 8 months ago
• ninglab / G2Retro
  ☆21Updated 2 years ago
• rxn4chemistry / OpenNMT-py
  RXN fork of OpenNMT-py - Open Source Neural Machine Translation in PyTorch
  ☆26Updated last year
• molecule-generator-collection / ChemTSv2
  Refined and extended version of ChemTS
  ☆112Updated last month
• mcsorkun / ChemPlot
  A python package for chemical space visualization.
  ☆149Updated 9 months ago
• cimm-kzn / CGRtools
  CGRs, molecules and reactions manipulation
  ☆48Updated 2 years ago
• Merck / matcher
  Matcher is a tool for understanding how chemical structure optimization problems have been solved. Matcher enables deep control over sear…
  ☆62Updated last year
• ppqm / ppqm
  Enable cheminformatics and quantum chemistry
  ☆76Updated last year
• schwallergroup / saturn
  Sample-efficient Generative Molecular Design using Memory Manipulation
  ☆60Updated 3 months ago
• gfm-collab / chemprop-IR
  ☆26Updated 4 years ago
• ccdc-opensource / csd-python-api-scripts
  Example scripts using the CSD Python API
  ☆77Updated 2 weeks ago
• hesther / reactiondatabase
  A database of reaction properties containing the atom-mapped reaction SMILES and the target properties.
  ☆34Updated last year
• samplchallenges / SAMPL9
  ☆31Updated last year
• SEDenmarkLab / molli
  Molecular Library Toolbox
  ☆59Updated 3 weeks ago