Python code for Hückel and Pariser-Parr-Pople molecular orbital theory
☆15Aug 28, 2023Updated 2 years ago
Alternatives and similar repositories for coulson
Users that are interested in coulson are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- TSCoDe is a systematical conformational embedder for small molecules. It helps computational chemists build transition states and binding…☆14Jan 6, 2025Updated last year
- Gaussian Approximation Potential Training☆17Jan 22, 2022Updated 4 years ago
- kinetic isotope effect prediction with Gaussian☆17Jun 17, 2026Updated last month
- ☆13Jul 25, 2025Updated last year
- Scripts to interface TorchANI NNP with NAMD☆33Apr 28, 2026Updated 3 months ago
- Managed hosting for WordPress and PHP on Cloudways • AdManaged hosting for WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Deploy in minutes on Cloudways by DigitalOcean.
- fast functionalisation of molecules☆39Nov 8, 2021Updated 4 years ago
- a python package for reduced density matrix techniques☆16Sep 4, 2020Updated 5 years ago
- Synthetic coordinates for GNNs, as proposed in "Directional Message Passing on Molecular Graphs via Synthetic Coordinates" (NeurIPS 2021)☆32Apr 26, 2023Updated 3 years ago
- Data and analysis scripts for understanding molecular entropies, including conformer flexibility☆13Mar 29, 2021Updated 5 years ago
- Fast, hackable molecular integrals☆13Jan 20, 2026Updated 6 months ago
- Semiclassical quantum dynamics code☆15Feb 6, 2026Updated 5 months ago
- Computational chemistry with free and open source software☆18Feb 2, 2022Updated 4 years ago
- A Python package for LAMMPS analysis tools☆18Mar 27, 2025Updated last year
- Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package☆37Jun 16, 2026Updated last month
- Deploy on Railway without the complexity - Free Credits Offer • AdConnect your repo and Railway handles the rest with instant previews. Quickly provision container image services, databases, and storage volumes.
- Given an RDKit molecule that does not sanitise, correct it until it does☆44Apr 5, 2024Updated 2 years ago
- ☆13Oct 10, 2024Updated last year
- Python script to lookup pKa values☆26May 15, 2026Updated 2 months ago
- A place to store and edit the lab handbook for UCL courses that involve the use of open source tools in molecular docking.☆28Aug 9, 2022Updated 3 years ago
- Common molecule fragments for visualization in Avogadro☆17Apr 1, 2026Updated 3 months ago
- GaudiMM: A modular optimization platform for molecular design☆32May 10, 2024Updated 2 years ago
- Scripts to convert between PDB to Tinker XYZ files, without using the existing TINKER programs for conversion.☆15Jul 19, 2021Updated 5 years ago
- PRIMoRDiA 1.0v source repository, executable built for Linux x86_64 machines and user guide☆15Oct 18, 2023Updated 2 years ago
- A Package for Parametrization of Molecular Mechanics Force Fields☆33Nov 13, 2022Updated 3 years ago
- Deploy on Railway without the complexity - Free Credits Offer • AdConnect your repo and Railway handles the rest with instant previews. Quickly provision container image services, databases, and storage volumes.
- Public code base for the Accelerated Molecular Discovery (AMD) platform☆12Nov 17, 2023Updated 2 years ago
- Python Rapid Artificial Intelligence Ab Initio Molecular Dynamics☆26Aug 26, 2022Updated 3 years ago
- Workflow for CONNectivity preserving Geometry Optimization☆11Sep 2, 2021Updated 4 years ago
- DOSY processing☆10Mar 11, 2022Updated 4 years ago
- ☆16Feb 20, 2024Updated 2 years ago
- Δ-QML for medicinal chemistry☆111May 5, 2025Updated last year
- Automatic Topological Generator for Framework Structures☆20Mar 20, 2018Updated 8 years ago
- Scripts, inputs and the results generated as part of the training the Sage line of OpenFF force fields.☆23Jun 30, 2025Updated last year
- Open Source Antibiotics Series 2☆10Jan 23, 2023Updated 3 years ago
- Managed hosting for WordPress and PHP on Cloudways • AdManaged hosting for WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Deploy in minutes on Cloudways by DigitalOcean.
- MLQD is a Python Package for Machine Learning-based Quantum Dissipative Dynamics☆18Sep 3, 2024Updated last year
- funsies is a lightweight workflow engine 🔧☆42Oct 2, 2021Updated 4 years ago
- The Pyed Piper: Python Power At the Prompt☆20Mar 11, 2025Updated last year
- Augmenting Polymer Datasets via Iterative Rearrangement☆13Jun 30, 2023Updated 3 years ago
- CENSO - Commandline ENergetic SOrting of Conformer Rotamer Ensembles☆36May 11, 2026Updated 2 months ago
- Toolkit containing implementations of GPU-accelerated approximate kernel models and efficient atomic representations. Yields accurate mod…☆14May 16, 2024Updated 2 years ago
- molecular mechanics optimisation☆18Aug 28, 2023Updated 2 years ago