cbouy / mols2grid
Interactive molecule viewer for 2D structures
☆217Updated last year
Alternatives and similar repositories for mols2grid:
Users that are interested in mols2grid are comparing it to the libraries listed below
- add-on to plotly which show molecule images on mouseover!☆248Updated 10 months ago
- Interaction Fingerprints for protein-ligand complexes and more☆386Updated 2 weeks ago
- CReM: chemically reasonable mutations framework☆216Updated 2 months ago
- MoleculeKit: Your favorite molecule manipulation kit☆210Updated 3 weeks ago
- ScaffoldGraph is an open-source cheminformatics library, built using RDKit and NetworkX, for the generation and analysis of scaffold netw…☆175Updated 3 years ago
- Merging, linking and placing compounds by stitching bound compounds together like a reanimated corpse☆183Updated 3 weeks ago
- ChEMBL database structure pipelines☆197Updated 5 months ago
- Molecular optimization by capturing chemist’s intuition using the Seq2Seq with attention and the Transformer☆147Updated last year
- Molecule Validation and Standardization☆167Updated 4 years ago
- A script to run structural alerts using the RDKit and ChEMBL☆136Updated last year
- Some useful RDKit functions☆154Updated last month
- Python for chemoinformatics☆109Updated 4 years ago
- The MinHashed Atom Pair fingerprint of radius 2☆111Updated last year
- A Python library for structural cheminformatics☆94Updated this week
- Scoring of shape and ESP similarity with RDKit☆209Updated last year
- Jupyter Dock is a set of Jupyter Notebooks for performing molecular docking protocols interactively, as well as visualizing, converting f…☆263Updated last year
- A python package for chemical space visualization.☆136Updated 2 months ago
- PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods☆173Updated last year
- Interface for AutoDock, molecule parameterization☆223Updated 3 weeks ago
- A package to identify matched molecular pairs and use them to predict property changes.☆221Updated last month
- RDKit related blog posts, notebooks, and data.☆126Updated this week
- Explainer for black box models that predict molecule properties☆292Updated this week
- The Binding Affinity Tool (BAT.py) is a fully automated tool for absolute binding free energy (ABFE) and relative binding free energy (RB…☆186Updated 2 weeks ago
- A Python package for molecular docking with an extensive, highly-curated dataset and a set of realistic benchmark tasks for drug discover…☆163Updated 2 months ago
- An open, extensible Python framework for GPU-accelerated alchemical free energy calculations.☆183Updated last year
- Auto3D generates low-energy conformers from SMILES/SDF☆155Updated 6 months ago
- PROPKA predicts the pKa values of ionizable groups in proteins and protein-ligand complexes based in the 3D structure.☆277Updated last year
- ☆91Updated 3 years ago
- De Novo Drug Design with RNNs and Transformers☆133Updated 2 months ago
- scikit-learn classes for molecular vectorization using RDKit☆159Updated last week