Alternatives and similar repositories for ChemputerSoftware

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

• whitead / molbloom
  Molecular bloom filter tool
  ☆120Updated 2 months ago
• ur-whitelab / nmrgnn
  Graph neural network for predicting NMR chemical shifts
  ☆52Updated 3 years ago
• aspuru-guzik-group / ChemOS
  ☆63Updated 3 years ago
• open-reaction-database / ord-schema
  Schema for the Open Reaction Database
  ☆103Updated 3 weeks ago
• GrossfieldLab / loos
  LOOS: a lightweight object-oriented structure analysis library
  ☆125Updated 2 months ago
• thsa / datawarrior
  Interactive data analysis and visualisation with chemical intelligence
  ☆116Updated this week
• apahl / rdkit_ipynb_tools
  RDKit Tools for the IPython Notebook
  ☆46Updated 6 years ago
• Mishima-syk / psikit
  psi4+RDKit
  ☆101Updated last month
• MobleyLab / basic_simulation_training
  A document for the Living Journal of Computational Molecular Science (LiveCoMS) which describes basic training for molecular simulations …
  ☆114Updated 6 years ago
• FoldingAtHome / covid-moonshot
  Scripts and input files associated with docking and free energy calculations for the COVID Moonshot
  ☆57Updated 2 years ago
• cinfony / cinfony
  Simplified and standard interface to a number of cheminformatics toolkits
  ☆88Updated last year
• schrodinger / gpusimilarity
  A Cuda/Thrust implementation of fingerprint similarity searching
  ☆106Updated last year
• rinikerlab / Ensembler
  Ensembler is a python package that provides fast and easy access to 1D and 2D model system simulations. It can be used for method develop…
  ☆53Updated last year
• rdkit / conda-rdkit
  Conda build recipe for the rdkit
  ☆50Updated 3 years ago
• schrodinger / schrodingerdeepchem
  Deep-learning models for Drug Discovery and Quantum Chemistry
  ☆27Updated 7 years ago
• rodolfokeesey / Liquid-Handler
  ☆23Updated 2 years ago
• StructureGenerator / surge
  A Fast Chemical Graph Generator
  ☆82Updated 2 years ago
• choderalab / perses
  Experiments with expanded ensembles to explore chemical space
  ☆192Updated 4 months ago
• cole-group / FEgrow
  An Open-Source Molecular Builder and Free Energy Preparation Workflow
  ☆124Updated 3 months ago
• isayev / ANI1_dataset
  A data set of 20 million calculated off-equilibrium conformations for organic molecules
  ☆97Updated 2 years ago
• apahl / mol_frame
  Chemical Structure Handling for Pandas DataFrames
  ☆33Updated 2 years ago
• datamol-io / medchem
  Molecular filtering for drug discovery.
  ☆60Updated last month
• kheyer / Retrosynthesis-Prediction
  Retrosynthesis reaction prediction using Transformer sequence to sequence models and SMILES based data augmentation
  ☆63Updated 5 years ago
• rsc-ontologies / rxno
  Name Reaction Ontology
  ☆42Updated 2 years ago
• MechWolf / MechWolf
  ⚙️🐺 Robotic chemistry made easy
  ☆31Updated 2 years ago
• patonlab / CASCADE
  CAlculation of NMR Chemical Shifts using Deep LEarning
  ☆58Updated 2 years ago
• ppqm / ppqm
  Enable cheminformatics and quantum chemistry
  ☆74Updated last year
• alchemistry / alchemical-best-practices
  Best practice document for alchemical free energy calculations going to livecoms journal
  ☆74Updated 2 weeks ago
• whitead / synspace
  Synthesis generative model
  ☆45Updated 2 months ago
• pulimeng / eToxPred
  A simple tool to predict the general toxicity and calculate the synthesize accessibility (SA) score for small molecules.
  ☆49Updated last month