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summit Public
Forked from sustainable-processes/summitOptimising chemical reactions using machine learning
Jupyter Notebook MIT License UpdatedSep 3, 2024 -
stko Public
Forked from JelfsMaterialsGroup/stkoA collection of molecular optimisers and property calculators for use with stk.
Python MIT License UpdatedJul 4, 2024 -
baybe Public
Forked from emdgroup/baybeBayesian Optimization and Design of Experiments
Python Apache License 2.0 UpdatedJun 11, 2024 -
deprecated-webBO Public
A GUI to support data-driven optimisation for chemical tasks
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datalab Public
Forked from datalab-org/datalabdatalab is a place to store experimental data and the connections between them.
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commitgpt Public
Forked from RomanHotsiy/commitgptAutomatically generate commit messages using ChatGPT
TypeScript UpdatedDec 12, 2023 -
SMORES Public
Calculation of electric-field-based steric (Sterimol) parameters.
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stk Public
Forked from lukasturcani/stkA Python library which allows construction and manipulation of complex molecules, as well as automatic molecular design and the creation of molecular databases.
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STREUSEL Public
Surface Topology REcovery Using Sampling of ELectric field -- Calculate i) atomic/molecular volumes, ii) pore volumes and surface areas of porous materials, and iii) interaction energies
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tanimoto_extraction Public
Simple extraction of a subset of molecules using Tanimoto similarity metric
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