A Knowledge Graph of Common Chemical Names to their Molecular Definition
☆174Jan 24, 2025Updated last year
Alternatives and similar repositories for global-chem
Users that are interested in global-chem are comparing it to the libraries listed below
Sorting:
- A peptide string building for expanding chemical dataset combinations.☆12Dec 8, 2024Updated last year
- Scripts, inputs and the results generated as part of the training the Sage line of OpenFF force fields.☆21Jun 30, 2025Updated 8 months ago
- Structure-informed machine learning for kinase modeling☆62Updated this week
- A python package for chemical space visualization.☆153Dec 17, 2024Updated last year
- Hierarchical template correction for chemical reactions☆20Aug 9, 2024Updated last year
- Interactive molecule viewer for 2D structures☆251Dec 27, 2025Updated 2 months ago
- Synthetic coordinates for GNNs, as proposed in "Directional Message Passing on Molecular Graphs via Synthetic Coordinates" (NeurIPS 2021)☆32Apr 26, 2023Updated 2 years ago
- Resources, Code, and Other things I use to teach Cheminformatics.☆176Dec 7, 2024Updated last year
- A collection of Jupyter Notebooks that are designed to teach life science students about deep learning.☆163Sep 9, 2025Updated 6 months ago
- Some useful RDKit functions☆222Jan 12, 2026Updated 2 months ago
- Bias-controlled 3D generative framework for structure-based ligand design☆17Nov 2, 2022Updated 3 years ago
- CReM: chemically reasonable mutations framework☆261Dec 16, 2025Updated 3 months ago
- A Fast Chemical Graph Generator☆94Mar 5, 2026Updated 2 weeks ago
- add-on to plotly which show molecule images on mouseover!☆262Apr 10, 2024Updated last year
- Explainer for black box models that predict molecule properties☆348May 8, 2025Updated 10 months ago
- Two algorithms to fragment molecules into specified molecular subunits (e.g. functional groups)☆26Sep 23, 2025Updated 5 months ago
- Merging, linking and placing compounds by stitching bound compounds together like a reanimated corpse☆204Mar 13, 2026Updated last week
- Extracting medicinal chemistry intuition via preference machine learning☆117Oct 31, 2023Updated 2 years ago
- EPFL CH-457 "AI for chemistry"☆255Updated this week
- xyz2mol for transition metal complexes.☆19Feb 6, 2026Updated last month
- ☆49Oct 8, 2020Updated 5 years ago
- Molecular bloom filter tool☆128Aug 19, 2025Updated 7 months ago
- RDKit related blog posts, notebooks, and data.☆153Jan 24, 2026Updated last month
- Retrosynthetic Accessibility (RA) score learned from computer aided synthesis planning☆94Aug 25, 2021Updated 4 years ago
- Auto3D generates low-energy conformers from SMILES/SDF☆188Jan 22, 2026Updated last month
- psi4+RDKit☆106May 13, 2025Updated 10 months ago
- Molecular Explanation Generator☆17Jan 26, 2022Updated 4 years ago
- CombiFF: automatized force-field optimization by the CSMS group at ETH Zürich☆18Sep 19, 2022Updated 3 years ago
- A package to identify matched molecular pairs and use them to predict property changes.☆277Jan 25, 2026Updated last month
- ☆174Apr 22, 2022Updated 3 years ago
- RESP with inter- and intra-molecular constraints in Psi4.☆32May 26, 2023Updated 2 years ago
- A tool for retrosynthetic planning☆803Mar 11, 2026Updated last week
- Descriptor computation(chemistry) and (optional) storage for machine learning☆277Oct 26, 2024Updated last year
- Chemical Structure Handling for Pandas DataFrames☆34Feb 6, 2023Updated 3 years ago
- ☆35Jul 18, 2025Updated 8 months ago
- Neural Message Passing for NMR Chemical Shift Prediction☆11Aug 10, 2022Updated 3 years ago
- Simple package for fast molecular similarity searches☆165Mar 11, 2026Updated last week
- ☆37Feb 14, 2022Updated 4 years ago
- Yet Another extended Hueckel Molecular Orbital Package☆28Mar 6, 2026Updated 2 weeks ago