k-yenko / rowan-mcpLinks
MCP for Rowan https://rowansci.com/
☆17Updated last month
Alternatives and similar repositories for rowan-mcp
Users that are interested in rowan-mcp are comparing it to the libraries listed below
Sorting:
- SECS is a machine learning framework designed for structure elucidation from spectra such as NMR and IR.☆23Updated 2 months ago
- fastsolv python package, website, and paper code☆38Updated 3 months ago
- ☆75Updated 3 months ago
- Ensembler is a python package that provides fast and easy access to 1D and 2D model system simulations. It can be used for method develop…☆55Updated last year
- Given an RDKit molecule that does not sanitise, correct it until it does☆42Updated last year
- Toolkit for open antiviral drug discovery by the ASAP Discovery Consortium☆45Updated 2 months ago
- Code to compute electronic and steric features to create a database of ligands and their properties☆18Updated 3 years ago
- Synthesis generative model☆48Updated 7 months ago
- A smile is all you need: Predicting limiting activity coefficients from SMILES with natural language processing☆22Updated last year
- A graph-based workflow manager for computational chemistry pipelines☆68Updated 8 months ago
- Sire Molecular Simulations Framework☆62Updated last week
- The goal of the UDM project is to create and publish an open, extendable and freely available data format for exchange of experimental i…☆20Updated 4 years ago
- Mindless molecule generator in a Python package.☆39Updated 2 weeks ago
- Generate Boltzmann-weighted Sterimol Steric Parameters for Conformationally-Flexible Substituents☆31Updated 3 years ago
- ☆16Updated last year
- Multimodal aid for mining of chemical reactions from PDFs☆32Updated 5 months ago
- metallocage construction and binding affinity calculations☆16Updated 2 years ago
- ☆60Updated 5 months ago
- ☆29Updated 2 years ago
- Machine Learning dataset splitting for life sciences.☆36Updated last year
- a Python program for running QM/MM simulations using Q-Chem and OpenMM☆14Updated 3 years ago
- Deep learning for compound price prediction☆19Updated last year
- An NLP-inspired chemical reaction fingerprint based on basic set arithmetic.☆74Updated 6 months ago
- Diffusion model for transition state prediction☆44Updated 2 years ago
- Python program for modelling and simulating polymers.☆39Updated last month
- Enable cheminformatics and quantum chemistry☆77Updated last year
- Package for consistent reporting of relative free energy results☆40Updated this week
- Machine learning predictions of bond dissociation energy☆66Updated last year
- A Benchmarking Platform for Realistic And Practical Inverse Molecular Design☆77Updated 7 months ago
- Simple, lightweight package for genetic algorithms on molecules☆60Updated last year