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. We may earn a commission when you buy through links labeled 'Ad' on this page.
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 10 months ago
- A python package for chemical space visualization.☆152Apr 6, 2026Updated last month
- Structure-informed machine learning for kinase modeling☆61Updated this week
- Hierarchical template correction for chemical reactions☆22Aug 9, 2024Updated last year
- AI Agents on DigitalOcean Gradient AI Platform • AdBuild production-ready AI agents using customizable tools or access multiple LLMs through a single endpoint. Create custom knowledge bases or connect external data.
- Synthetic coordinates for GNNs, as proposed in "Directional Message Passing on Molecular Graphs via Synthetic Coordinates" (NeurIPS 2021)☆32Apr 26, 2023Updated 3 years ago
- Interactive molecule viewer for 2D structures☆254Dec 27, 2025Updated 4 months ago
- Resources, Code, and Other things I use to teach Cheminformatics.☆180Dec 7, 2024Updated last year
- A collection of Jupyter Notebooks that are designed to teach life science students about deep learning.☆165Sep 9, 2025Updated 8 months ago
- Some useful RDKit functions☆228Apr 30, 2026Updated 2 weeks ago
- Bias-controlled 3D generative framework for structure-based ligand design☆17Nov 2, 2022Updated 3 years ago
- CReM: chemically reasonable mutations framework☆267Mar 17, 2026Updated 2 months ago
- A Fast Chemical Graph Generator☆95Mar 5, 2026Updated 2 months ago
- add-on to plotly which show molecule images on mouseover!☆263Mar 17, 2026Updated 2 months ago
- Bare Metal GPUs on DigitalOcean Gradient AI • AdPurpose-built for serious AI teams training foundational models, running large-scale inference, and pushing the boundaries of what's possible.
- Explainer for black box models that predict molecule properties☆351Apr 1, 2026Updated last month
- Two algorithms to fragment molecules into specified molecular subunits (e.g. functional groups)☆26Sep 23, 2025Updated 7 months ago
- Extracting medicinal chemistry intuition via preference machine learning☆119Oct 31, 2023Updated 2 years ago
- Merging, linking and placing compounds by stitching bound compounds together like a reanimated corpse☆206May 12, 2026Updated last week
- xyz2mol for transition metal complexes.☆19Feb 6, 2026Updated 3 months ago
- EPFL CH-457 "AI for chemistry"☆262Apr 3, 2026Updated last month
- A package to identify matched molecular pairs and use them to predict property changes.☆285Jan 25, 2026Updated 3 months ago
- ☆49Oct 8, 2020Updated 5 years ago
- Molecular bloom filter tool☆129Mar 23, 2026Updated last month
- Deploy to Railway using AI coding agents - Free Credits Offer • AdUse Claude Code, Codex, OpenCode, and more. Autonomous software development now has the infrastructure to match with Railway.
- RDKit related blog posts, notebooks, and data.☆154Jan 24, 2026Updated 3 months ago
- Retrosynthetic Accessibility (RA) score learned from computer aided synthesis planning☆97Aug 25, 2021Updated 4 years ago
- Auto3D generates low-energy conformers from SMILES/SDF☆192Jan 22, 2026Updated 3 months ago
- psi4+RDKit☆107May 13, 2025Updated last year
- Molecular Explanation Generator☆17Jan 26, 2022Updated 4 years ago
- Fast continuum solvation based on domain decomposition☆30Apr 10, 2026Updated last month
- CombiFF: automatized force-field optimization by the CSMS group at ETH Zürich☆18Sep 19, 2022Updated 3 years ago
- ☆178Apr 22, 2022Updated 4 years ago
- RESP with inter- and intra-molecular constraints in Psi4.☆32May 26, 2023Updated 2 years ago
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- Descriptor computation(chemistry) and (optional) storage for machine learning☆279Oct 26, 2024Updated last year
- A tool for retrosynthetic planning☆828Apr 13, 2026Updated last month
- Chemical Structure Handling for Pandas DataFrames☆34Feb 6, 2023Updated 3 years ago
- ☆35Jul 18, 2025Updated 10 months ago
- Neural Message Passing for NMR Chemical Shift Prediction☆11Aug 10, 2022Updated 3 years ago
- Simple package for fast molecular similarity searches☆169Mar 11, 2026Updated 2 months ago
- End-To-End Molecular Dynamics (MD) Engine using PyTorch☆705Apr 21, 2026Updated 3 weeks ago