PatWalters / resourcesLinks
A Highly Opinionated List of Open Source Cheminformatics Resources
☆191Updated 4 years ago
Alternatives and similar repositories for resources
Users that are interested in resources are comparing it to the libraries listed below
Sorting:
- Interaction Fingerprints for protein-ligand complexes and more☆441Updated 3 weeks ago
- add-on to plotly which show molecule images on mouseover!☆256Updated last year
- Interactive molecule viewer for 2D structures☆224Updated last month
- ScaffoldGraph is an open-source cheminformatics library, built using RDKit and NetworkX, for the generation and analysis of scaffold netw…☆186Updated 3 years ago
- Educational materials for, and related to, UC Irvine's Drug Discovery Computing Techniques course (PharmSci 175/275), currently taught by…☆158Updated 6 months ago
- CReM: chemically reasonable mutations framework☆244Updated 3 weeks ago
- MoleculeKit: Your favorite molecule manipulation kit☆227Updated 2 weeks ago
- Molecule Validation and Standardization☆175Updated 5 years ago
- Some useful RDKit functions☆202Updated this week
- Tutorials to learn how to work with the RDKit☆295Updated 2 years ago
- Experiments with expanded ensembles to explore chemical space☆192Updated 7 months ago
- ChEMBL database structure pipelines☆221Updated 2 weeks ago
- Python for chemoinformatics☆114Updated 4 years ago
- Molecular optimization by capturing chemist’s intuition using the Seq2Seq with attention and the Transformer☆150Updated 2 years ago
- active learning for accelerated high-throughput virtual screening☆193Updated last year
- Explainer for black box models that predict molecule properties☆336Updated 4 months ago
- A package to identify matched molecular pairs and use them to predict property changes.☆249Updated 4 months ago
- Simple package for fast molecular similarity searches☆150Updated 2 weeks ago
- Jupyter Dock is a set of Jupyter Notebooks for performing molecular docking protocols interactively, as well as visualizing, converting f…☆271Updated last year
- RDKit related blog posts, notebooks, and data.☆143Updated 3 weeks ago
- Reaction fingerprints, atlases and classification. Code complementing our Nature Machine Intelligence publication on "Mapping the space o…☆189Updated 4 years ago
- HTMD: Programming Environment for Molecular Discovery☆268Updated 3 months ago
- An open, extensible Python framework for GPU-accelerated alchemical free energy calculations.☆187Updated 2 years ago
- Implementation of the Paper "Learning Continuous and Data-Driven Molecular Descriptors by Translating Equivalent Chemical Representations…☆242Updated 2 years ago
- A Python library for structural cheminformatics☆102Updated 4 months ago
- The MinHashed Atom Pair fingerprint of radius 2☆117Updated 2 years ago
- De Novo Drug Design with RNNs and Transformers☆151Updated 9 months ago
- CHARMM and AMBER forcefields for OpenMM (with small molecule support)☆318Updated last week
- PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods☆192Updated last year
- Interactive data analysis and visualisation with chemical intelligence☆126Updated last week