cdd / mixturesLinks
☆13Updated 3 weeks ago
Alternatives and similar repositories for mixtures
Users that are interested in mixtures are comparing it to the libraries listed below
Sorting:
- Explain a SMARTS using SmartsView (K. Schomburg and M. Rarey)☆16Updated 3 years ago
- DENOPTIM is a software package for de novo design and virtual screening of functional molecules of any kind.☆37Updated last month
- ☆14Updated 7 years ago
- Data and analysis scripts for understanding molecular entropies, including conformer flexibility☆11Updated 4 years ago
- AstraZeneca add-ons to Orange.☆22Updated 5 years ago
- Modeling Tanimoto distributions for RDKit☆17Updated 5 years ago
- Lamarckian Evolutionary Algorithm for de novo Drug Design☆27Updated 2 years ago
- JupyterLab extension for py3Dmol☆20Updated 3 years ago
- Make valid molecular graphs!☆22Updated last year
- Utilities for interacting with PubChem☆17Updated 10 years ago
- Shape-based alignment of molecules using 3D point-based representation☆21Updated last year
- Software tools for fragment-based drug discovery (FBDD)☆27Updated 5 years ago
- Documenting a subset of the SMILES language.☆13Updated 3 years ago
- Tools and routines to calculate distances between synthesis routes and to cluster them.☆22Updated 2 months ago
- Repository for Chemical Perception Sampling Tools☆20Updated 10 months ago
- Materials from the (virtual) 2021 RDKit UGM☆38Updated 3 years ago
- ☆16Updated 5 years ago
- Container-based installation of pymol, with interaction through the browser via Jupyter notebook☆20Updated 6 years ago
- 2D/3D generation for small compounds☆32Updated 5 years ago
- ☆16Updated 6 years ago
- C++/Python Library for Systematic Chemical Space Exploration☆20Updated 3 years ago
- MolEnc: a molecular encoder using rdkit and OCaml.☆19Updated 3 weeks ago
- A validating SMILES parser, with support for incomplete SMILES☆27Updated 5 months ago
- An integrated web-based platform for molecular descriptor and fingerprint computation☆12Updated 8 years ago
- Chainer implementation of Graph Neural Networks for the Prediction of Substrate-Specific Organic Reaction Conditions☆10Updated 4 years ago
- Modeling molecular ensembles with scalable data structures and parallel computing☆36Updated last week
- Access to data for workshops and extended tests of MDAnalysis.☆17Updated 9 months ago
- Challenge inputs, details, and results for the SAMPL6 series of challenges☆54Updated 3 years ago
- 2018 RDKit UGM☆14Updated 6 years ago
- Virtual screening and cheminformatics utilities☆14Updated 9 years ago