acceleratedscience / openad-toolkitLinks
Open Accelerated Discovery Toolkit
☆13Updated 5 months ago
Alternatives and similar repositories for openad-toolkit
Users that are interested in openad-toolkit are comparing it to the libraries listed below
Sorting:
- Python wrapper for the IBM RXN for Chemistry API☆236Updated 2 months ago
- Foundation Model for Materials - FM4M☆287Updated 2 weeks ago
- ☆278Updated 3 months ago
- Scoring of shape and ESP similarity with RDKit☆232Updated 5 months ago
- EPFL CH-457 "AI for chemistry"☆240Updated 9 months ago
- Auto-QChem is an automated workflow for the generation and storage of DFT calculations for organic molecules.☆118Updated 3 weeks ago
- Some useful RDKit functions☆217Updated 3 weeks ago
- the simple alchemistry library☆232Updated 2 weeks ago
- active learning for accelerated high-throughput virtual screening☆201Updated last year
- scikit-learn classes for molecular vectorization using RDKit☆202Updated 3 months ago
- The Open Forcefield Toolkit provides implementations of the SMIRNOFF format, parameterization engine, and other tools. Documentation avai…☆381Updated 2 weeks ago
- CREST - A program for the automated exploration of low-energy molecular chemical space.☆293Updated 2 months ago
- CReM: chemically reasonable mutations framework☆261Updated last month
- Package for Retrosynthetic Planning☆184Updated last week
- Python-centric Cookiecutter for Molecular Computational Chemistry Packages☆445Updated last month
- molSimplify code☆210Updated last week
- CHARMM and AMBER forcefields for OpenMM (with small molecule support)☆348Updated last month
- Python implementation of the multistate Bennett acceptance ratio (MBAR)☆292Updated 3 months ago
- A package to identify matched molecular pairs and use them to predict property changes.☆272Updated 2 weeks ago
- lwreg is a lightweight registration system for chemical registration and data storage.☆81Updated last week
- automated reaction profile generation☆196Updated 3 weeks ago
- Extensible Surrogate Potential of Ab initio Learned and Optimized by Message-passing Algorithm 🍹https://arxiv.org/abs/2010.01196☆262Updated 7 months ago
- [Nat. Commun.] PatCID: an open-access dataset of chemical structures in patent documents☆71Updated 3 months ago
- ☆158Updated last year
- Official data repository for the Open Reaction Database☆319Updated 6 months ago
- Implementations of different GNNs from scratch for chemists☆161Updated last month
- A batteries-included toolkit for the GPU-accelerated OpenMM molecular simulation engine.☆313Updated last month
- An automated scoring function to facilitate and standardize the evaluation of goal-directed generative models for de novo molecular desig…☆222Updated 3 weeks ago
- ChemML is a machine learning and informatics program suite for the chemical and materials sciences.☆171Updated 2 months ago
- A Python wrapper for PaDEL-Descriptor software☆222Updated 9 months ago