cbouy / mols2gridLinks
Interactive molecule viewer for 2D structures
☆225Updated last week
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…☆188Updated 3 years ago
- Some useful RDKit functions☆205Updated last month
- Molecule Validation and Standardization☆176Updated 5 years ago
- ChEMBL database structure pipelines☆226Updated last month
- The MinHashed Atom Pair fingerprint of radius 2☆117Updated 2 years ago
- Interaction Fingerprints for protein-ligand complexes and more☆446Updated 2 months ago
- Merging, linking and placing compounds by stitching bound compounds together like a reanimated corpse☆198Updated 9 months ago
- Scoring of shape and ESP similarity with RDKit☆227Updated 2 months ago
- MoleculeKit: Your favorite molecule manipulation kit☆226Updated this week
- DeepMol: A Machine and Deep Learning Framework for Computational Chemistry☆160Updated 2 weeks ago
- Molecular optimization by capturing chemist’s intuition using the Seq2Seq with attention and the Transformer☆150Updated 2 years ago
- A package to identify matched molecular pairs and use them to predict property changes.☆254Updated 5 months ago
- CReM: chemically reasonable mutations framework☆247Updated 2 weeks ago
- Simple package for fast molecular similarity searches☆154Updated last month
- RDKit related blog posts, notebooks, and data.☆146Updated last week
- A script to run structural alerts using the RDKit and ChEMBL☆149Updated 2 years ago
- Explainer for black box models that predict molecule properties☆338Updated 5 months ago
- Python for chemoinformatics☆114Updated 4 years ago
- scikit-learn classes for molecular vectorization using RDKit☆193Updated 2 months ago
- A Python library for structural cheminformatics☆103Updated 5 months ago
- A Python package for molecular docking with an extensive, highly-curated dataset and a set of realistic benchmark tasks for drug discover…☆175Updated 2 weeks ago
- Reaction fingerprints, atlases and classification. Code complementing our Nature Machine Intelligence publication on "Mapping the space o…☆191Updated 4 years ago
- De Novo Drug Design with RNNs and Transformers☆153Updated last week
- A python package for chemical space visualization.☆149Updated 10 months ago
- A Python package for processing molecules with RDKit in scikit-learn☆207Updated last week
- Tutorials to learn how to work with the RDKit☆300Updated 2 years ago
- A Python wrapper for PaDEL-Descriptor software☆218Updated 5 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…☆211Updated 2 weeks ago
- Simple RDKit molecule editor GUI using PySide☆162Updated 9 months ago