xyz2mol for transition metal complexes.
☆20Feb 6, 2026Updated 2 months ago
Alternatives and similar repositories for xyz2mol_tm
Users that are interested in xyz2mol_tm are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Repository for the tmQMg-L dataset files.☆16Feb 25, 2026Updated last month
- Repository for the tmQMg dataset files and analysis scripts.☆15Nov 6, 2025Updated 5 months ago
- quantum chemistry common driver and databases☆16Dec 6, 2022Updated 3 years ago
- ☆14Feb 19, 2026Updated 2 months ago
- ☆13Updated this week
- Simple, predictable pricing with DigitalOcean hosting • AdAlways know what you'll pay with monthly caps and flat pricing. Enterprise-grade infrastructure trusted by 600k+ customers.
- Quantum machine learning (QML) molecular representations and core functions☆25Feb 21, 2026Updated last month
- This repository gathers the NNAIMGUI code along with some instructions and readme files.☆11Mar 22, 2024Updated 2 years ago
- Lo-Hi: Practical ML Drug Discovery Benchmark paper☆12Nov 13, 2023Updated 2 years ago
- Input- hand-drawn image of molecule... Output- SMILES format molecule name☆16Apr 23, 2019Updated 6 years ago
- Machine learning desktop application for molecular property prediction and analysis☆21Aug 30, 2025Updated 7 months ago
- ☆53Sep 19, 2025Updated 7 months ago
- Dock organometallic compounds to proteins/DNA/biomolecules☆21May 26, 2025Updated 10 months ago
- A cross-platform application for visualization of molecular databases.☆33Mar 5, 2023Updated 3 years ago
- ☆11Oct 1, 2025Updated 6 months ago
- Serverless GPU API endpoints on Runpod - Bonus Credits • AdSkip the infrastructure headaches. Auto-scaling, pay-as-you-go, no-ops approach lets you focus on innovating your application.
- Python implementation of various 2D and 3D compactness measures.☆10Aug 17, 2022Updated 3 years ago
- A Python package for data-mining the QM9 dataset☆20Mar 14, 2025Updated last year
- Kinetic Monte Carlo simulator for polymerization reactions☆12Dec 30, 2016Updated 9 years ago
- ☆13Oct 9, 2025Updated 6 months ago
- ⚛️ RDKit Python Wheels on PyPI. 💻 pip install rdkit☆137Apr 5, 2026Updated 2 weeks ago
- GAMESS wrapper for Python☆48Nov 14, 2025Updated 5 months ago
- MayaChemTools is a growing collection of Perl and Python scripts, modules, and classes to support a variety of day-to-day computational d…☆10Sep 1, 2020Updated 5 years ago
- Depiction of Potential Energy Surfaces☆18Oct 1, 2025Updated 6 months ago
- Python toolkit for pre- and post-processing of FMO calculations☆17Jan 24, 2026Updated 2 months ago
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- Basis set optimization library for quantum chemistry☆36Jun 27, 2025Updated 9 months ago
- ☆19Jul 18, 2024Updated last year
- ☆32Jan 12, 2026Updated 3 months ago
- Disordered protein ensemble prediction☆14Apr 2, 2026Updated 2 weeks ago
- python API for rowan☆19Updated this week
- Chemoinformatics toolkit with support for inorganic molecules☆45Oct 9, 2025Updated 6 months ago
- docking visualization with py3dmol and streamlit☆25Mar 15, 2021Updated 5 years ago
- Open Source Exascale Quantum Chemistry Software☆31Apr 12, 2026Updated last week
- ☆22Mar 25, 2025Updated last year
- Simple, predictable pricing with DigitalOcean hosting • AdAlways know what you'll pay with monthly caps and flat pricing. Enterprise-grade infrastructure trusted by 600k+ customers.
- make your statistical research faster☆12Jul 7, 2023Updated 2 years ago
- ☆28Mar 23, 2026Updated 3 weeks ago
- FortranCL: a Fortran 90 interface for OpenCL☆11Jun 27, 2024Updated last year
- Collection of tutorials to use the MACE machine learning force field.☆54Jan 22, 2026Updated 2 months ago
- Collection of small examples for running on ALCF resources☆21Updated this week
- SELFormer: Molecular Representation Learning via SELFIES Language Models☆109Dec 1, 2024Updated last year
- InteractionDrawer is a JavaScript library for the drawing of highly interactive 2D ligand interaction diagrams.☆27Oct 16, 2023Updated 2 years ago