cbouy / mols2gridLinks
Interactive molecule viewer for 2D structures
☆223Updated 3 weeks ago
Alternatives and similar repositories for mols2grid
Users that are interested in mols2grid are comparing it to the libraries listed below
Sorting:
- add-on to plotly which show molecule images on mouseover!☆256Updated last year
- ScaffoldGraph is an open-source cheminformatics library, built using RDKit and NetworkX, for the generation and analysis of scaffold netw…☆186Updated 3 years ago
- ChEMBL database structure pipelines☆219Updated last week
- MoleculeKit: Your favorite molecule manipulation kit☆227Updated last week
- Merging, linking and placing compounds by stitching bound compounds together like a reanimated corpse☆196Updated 7 months ago
- Some useful RDKit functions☆201Updated 2 weeks ago
- Scoring of shape and ESP similarity with RDKit☆225Updated 3 weeks ago
- Interaction Fingerprints for protein-ligand complexes and more☆441Updated 2 weeks ago
- The MinHashed Atom Pair fingerprint of radius 2☆117Updated 2 years ago
- RDKit related blog posts, notebooks, and data.☆143Updated 2 weeks ago
- Molecule Validation and Standardization☆174Updated 5 years ago
- Explainer for black box models that predict molecule properties☆336Updated 4 months ago
- Simple package for fast molecular similarity searches☆150Updated last week
- 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
- DeepMol: A Machine and Deep Learning Framework for Computational Chemistry☆158Updated last week
- A python package for chemical space visualization.☆149Updated 8 months ago
- active learning for accelerated high-throughput virtual screening☆192Updated last year
- Simple RDKit molecule editor GUI using PySide☆161Updated 8 months ago
- A Python package for processing molecules with RDKit in scikit-learn☆202Updated 3 weeks ago
- A package to identify matched molecular pairs and use them to predict property changes.☆249Updated 3 months ago
- The Binding Affinity Tool (BAT.py) is a fully automated tool for absolute binding free energy (ABFE) and relative binding free energy (RB…☆208Updated last month
- A script to run structural alerts using the RDKit and ChEMBL☆147Updated 2 years ago
- scikit-learn classes for molecular vectorization using RDKit☆193Updated last month
- Reaction fingerprints, atlases and classification. Code complementing our Nature Machine Intelligence publication on "Mapping the space o…☆188Updated 4 years ago
- CReM: chemically reasonable mutations framework☆242Updated 2 weeks ago
- A Python library for structural cheminformatics☆102Updated 4 months ago
- Auto3D generates low-energy conformers from SMILES/SDF☆180Updated 3 months ago
- A Python wrapper for PaDEL-Descriptor software☆213Updated 4 months ago
- Jupyter Dock is a set of Jupyter Notebooks for performing molecular docking protocols interactively, as well as visualizing, converting f…☆271Updated last year