m2d2-labs / awesome-ml-for-biochemistryLinks
Community-curated resources for research at the intersection of AI and molecular sciences
☆17Updated last year
Alternatives and similar repositories for awesome-ml-for-biochemistry
Users that are interested in awesome-ml-for-biochemistry are comparing it to the libraries listed below
Sorting:
- A curated list of resources for machine learning for small-molecule drug discovery☆230Updated 2 years ago
- ☆47Updated last year
- Foster the development of impactful AI models in drug discovery.☆138Updated 4 months ago
- Facilitates searching, screening, and organizing large chemical databases☆169Updated last year
- DeepMol: A Machine and Deep Learning Framework for Computational Chemistry☆165Updated 2 months ago
- ScaffoldGraph is an open-source cheminformatics library, built using RDKit and NetworkX, for the generation and analysis of scaffold netw…☆189Updated 3 years ago
- Educational materials for, and related to, UC Irvine's Drug Discovery Computing Techniques course (PharmSci 175/275), currently taught by…☆162Updated 9 months ago
- The MinHashed Atom Pair fingerprint of radius 2☆119Updated 2 years ago
- Interactive molecule viewer for 2D structures☆242Updated last week
- Python for chemoinformatics☆112Updated 4 years ago
- A collection of resources for Deep Learning in Python for Life Sciences (with focus on biotech and pharma).☆146Updated 3 months ago
- MoleculeKit: Your favorite molecule manipulation kit☆230Updated 3 weeks ago
- A Python library for structural cheminformatics☆103Updated last month
- A foundational package for molecular predictive modelling☆94Updated last year
- DeeplyTough: Learning Structural Comparison of Protein Binding Sites☆167Updated 2 years ago
- Explainer for black box models that predict molecule properties☆343Updated 8 months ago
- Lbster: Language models for Biological Sequence Transformation and Evolutionary Representation☆141Updated this week
- molfeat - the hub for all your molecular featurizers☆220Updated 7 months ago
- Jupyter Dock is a set of Jupyter Notebooks for performing molecular docking protocols interactively, as well as visualizing, converting f…☆274Updated 2 years ago
- Peptide optimization with Machine Learning☆78Updated 3 years ago
- DrugHIVE: Structure-based drug design with a deep hierarchical generative model☆105Updated last year
- Awesome list of the data and AI/ML related projects with direct Life Science Companies participation☆36Updated last year
- A high level cheminformatics package for the Scientific Python stack, built on RDKit.☆63Updated 5 years ago
- Sandbox for Deep-Learning based Computational Protein Design☆120Updated 3 weeks ago
- Molecular filtering for drug discovery.☆71Updated 7 months ago
- PENSA - a collection of python methods for exploratory analysis and comparison of biomolecular conformational ensembles.☆146Updated 10 months ago
- The ATOM Modeling PipeLine (AMPL) is an open-source, modular, extensible software pipeline for building and sharing models to advance in …☆143Updated 3 weeks ago
- Make a bunch of molecules☆97Updated last year
- A Python package for molecular docking with an extensive, highly-curated dataset and a set of realistic benchmark tasks for drug discover…☆177Updated 3 months ago
- Python interface for the RCSB PDB search API.☆65Updated 9 months ago