MayaChemTools is a growing collection of Perl and Python scripts, modules, and classes to support a variety of day-to-day computational discovery needs.
☆10Sep 1, 2020Updated 6 years ago
Alternatives and similar repositories for mayachemtools
Users that are interested in mayachemtools are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- ☆13Jul 11, 2023Updated 3 years ago
- ☆17Jun 12, 2026Updated 3 months ago
- Structural optimization of drug molecules by generative deep learning.☆17Apr 9, 2026Updated 5 months ago
- ☆13Jul 25, 2025Updated last year
- Materials for 0.5-day MDAnalysis workshops☆14Jul 25, 2025Updated last year
- Wordpress hosting with auto-scaling - Free Trial Offer • AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- CArbohydrate-Protein Site IdentiFier☆16Aug 22, 2023Updated 3 years ago
- FASTDock: A Pipeline for Allosteric Drug Discovery - example scripts and jupyter notebook☆19Jun 10, 2023Updated 3 years ago
- Open Source, Automated free binding free energy calculation between protein and small molecule. An all-in-one workflow, free energy pertu…☆59Apr 21, 2025Updated last year
- The OpenSMILES specification☆27May 5, 2026Updated 4 months ago
- Toolkit for large scale ADMET modelling☆30Aug 31, 2026Updated 2 weeks ago
- An efficient curriculum learning-based strategy for molecular graph learning☆20Sep 22, 2023Updated 2 years ago
- Predicting anti-HIV activity of chemical molecules - Python, RDKit, Scikit-learn, Keras, Tensorflow☆16Oct 29, 2019Updated 6 years ago
- Data repository for pkasolver☆13Mar 28, 2022Updated 4 years ago
- ☆13May 24, 2026Updated 3 months ago
- Serverless GPU API endpoints on Runpod - Get Bonus Credits • AdSkip the infrastructure headaches. Auto-scaling, pay-as-you-go, no-ops approach lets you focus on innovating your application.
- This is the GitHub repository accompanying Krishnan, Anahtar, Valeri, et al., 2025☆41Jun 8, 2025Updated last year
- ☆12Apr 21, 2026Updated 4 months ago
- make your statistical research faster☆12Jul 7, 2023Updated 3 years ago
- ☆19May 4, 2023Updated 3 years ago
- A package to identify matched molecular pairs and use them to predict property changes.☆301Jun 3, 2026Updated 3 months ago
- Deep Learning for Molecular Property Prediction in the Foundation Model Era☆15May 6, 2026Updated 4 months ago
- A validating SMILES parser, with support for incomplete SMILES☆31Jan 14, 2025Updated last year
- a collection of colabs useful for molecular biology☆34Feb 27, 2024Updated 2 years ago
- ☆101Feb 24, 2025Updated last year
- 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.
- Chemprop benchmarking scripts and data for v1☆34Jun 4, 2024Updated 2 years ago
- Models trained on the SPICE dataset☆10Sep 23, 2022Updated 3 years ago
- Lo-Hi: Practical ML Drug Discovery Benchmark paper☆12Nov 13, 2023Updated 2 years ago
- Tools for molecular Docking☆28Jul 24, 2025Updated last year
- ☆10Mar 6, 2023Updated 3 years ago
- ☆15Nov 5, 2017Updated 8 years ago
- This code allows is for diversity picking across multiple different, and potentially overlapping chemical compound classes, while at the …☆12Oct 30, 2020Updated 5 years ago
- This repository gathers the NNAIMGUI code along with some instructions and readme files.☆10Mar 22, 2024Updated 2 years ago
- https://cimcb.github.io/MetabComparisonBinaryML/☆19Apr 19, 2024Updated 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.
- Integrating R and the CDK☆45Nov 30, 2025Updated 9 months ago
- Cloud-based Drug Binding Structure Prediction☆51Aug 27, 2026Updated 3 weeks ago
- LAST: Latent Space Assisted Adaptive Sampling for Protein Trajectories☆13Dec 17, 2022Updated 3 years ago
- ☆15Jul 5, 2022Updated 4 years ago
- NMR Chemical Shifts from Molecular Dynamics Simulation☆15Sep 17, 2021Updated 5 years ago
- ☆15Sep 14, 2021Updated 5 years ago
- gnm package for generalized nonlinear models in R☆17Mar 20, 2024Updated 2 years ago