cdd / mixturesLinks
☆13Updated 3 months 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 4 years ago
- MolEnc: a molecular encoder using rdkit and OCaml.☆20Updated this week
- ☆16Updated 6 years ago
- DENOPTIM is a software package for de novo design and virtual screening of functional molecules of any kind.☆38Updated last month
- Virtual screening and cheminformatics utilities☆14Updated 9 years ago
- Tools and routines to calculate distances between synthesis routes and to cluster them.☆27Updated 7 months ago
- Data and analysis scripts for understanding molecular entropies, including conformer flexibility☆12Updated 4 years ago
- An OpenSMILES compliant C++ SMILES/SMARTS parser☆15Updated 10 years ago
- MaPhi is a program written in python for Linux, which compute descriptors for a set of molecules for chemoinformatics studies.☆14Updated 2 years ago
- interactive SDF Viewer presented originally at the RDKit UGM 2014☆22Updated 8 years ago
- Utilities for interacting with PubChem☆18Updated 10 years ago
- AutoGraph: autonomous graph based clustering of metabolite conformations☆12Updated 3 years ago
- Shape-based alignment of molecules using 3D point-based representation☆22Updated last year
- Lamarckian Evolutionary Algorithm for de novo Drug Design☆27Updated 2 years ago
- AstraZeneca add-ons to Orange.☆22Updated 5 years ago
- GaudiMM: A modular optimization platform for molecular design☆32Updated last year
- Open Source Implementation of the Unique Ring Families Algorithm (Cheminformatics)☆18Updated last year
- A lightweight generic cheminformatics toolkit☆19Updated 9 years ago
- Utilities for working with the RDKit☆20Updated 9 years ago
- Make valid molecular graphs!☆23Updated last year
- Another Molecular String Representation☆10Updated 2 months ago
- 2D/3D generation for small compounds☆33Updated 5 years ago
- OCEAN - Optimized Cross rEActivity estimatioN☆11Updated 5 years ago
- Automated de novo design of drug-like molecular libraries based on deep learning multi-objective optimization☆13Updated 5 years ago
- ☆20Updated 4 years ago
- SAnDReS (Statistical Analysis of Docking Results and Scoring functions) is a free and open-source computational environment for the devel…☆21Updated 2 weeks ago
- A validating SMILES parser, with support for incomplete SMILES☆29Updated 10 months ago
- Chainer implementation of Graph Neural Networks for the Prediction of Substrate-Specific Organic Reaction Conditions☆10Updated 4 years ago
- C++/Python Library for Systematic Chemical Space Exploration☆21Updated 3 years ago
- ☆14Updated 7 years ago