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    6 repositories

    • chemml

      Public
      ChemML is a machine learning and informatics program suite for the chemical and materials sciences.
      data-sciencedeep-learningquantum-mechanicsdrug-discoverymaterials-informaticsmachine-learning
      Python
      •
      BSD 3-Clause "New" or "Revised" License
      •30•162•5•2•Updated Oct 8, 2023Oct 8, 2023

    • chembddb

      Public
      ChemBDDB is a big data database generator and toolkit for chemical and materials data.
      JavaScript
      •
      BSD 3-Clause "New" or "Revised" License
      •5•7•0•0•Updated Mar 19, 2021Mar 19, 2021

    • chemlg

      Public
      ChemLG is a smart and massive parallel molecular library generator for chemical and materials sciences.
      Python
      •
      BSD 3-Clause "New" or "Revised" License
      •6•19•0•0•Updated Oct 16, 2020Oct 16, 2020

    • chemhtps

      Public
      ChemHTPS is an automated high-throughput screening platform for generating materials and chemical data
      quantum-mechanicshigh-throughput-computingmaterial-informaticsmolecular-modelling
      Python
      •
      BSD 3-Clause "New" or "Revised" License
      •1•6•0•0•Updated Aug 2, 2020Aug 2, 2020

    • chemeco

      Public
      A General-Purpose Framework for Data Mining Without Coding.
      Python
      •
      BSD 3-Clause "New" or "Revised" License
      •1•10•0•1•Updated May 31, 2019May 31, 2019

    • Slonimskii_method_vdW

      Public
      This script gives the van der Waals volume for the molecules based on the Slonimskii method.
      Python
      •0•2•0•0•Updated Feb 23, 2019Feb 23, 2019