chembl / FPSim2Links
Simple package for fast molecular similarity searches
☆132Updated last month
Alternatives and similar repositories for FPSim2
Users that are interested in FPSim2 are comparing it to the libraries listed below
Sorting:
- A script to run structural alerts using the RDKit and ChEMBL☆144Updated last year
- Scoring of shape and ESP similarity with RDKit☆218Updated 3 months ago
- The MinHashed Atom Pair fingerprint of radius 2☆115Updated 2 years ago
- Implementation of Lilly Medchem Rules - J Med Chem 2012☆87Updated 2 months ago
- pythonic interface to virtual screening software☆87Updated 2 years ago
- ☆97Updated 4 years ago
- Auto3D generates low-energy conformers from SMILES/SDF☆171Updated last month
- DockStream: A Docking Wrapper to Enhance De Novo Molecular Design☆119Updated 2 years ago
- ☆80Updated 10 months ago
- LillyMol Public Code☆104Updated 10 months ago
- A Graph-Convolutional Deep Neural Network for predicting electrostatic potential surfaces☆90Updated 2 years ago
- Merging, linking and placing compounds by stitching bound compounds together like a reanimated corpse☆188Updated 5 months ago
- Cheminformatics tool that extends the decomposition of molecules into Bemis-Murcko frameworks.☆52Updated 3 months ago
- An Open-Source Molecular Builder and Free Energy Preparation Workflow☆124Updated 3 months ago
- Adds or removes hydrogen atoms to achieve the appropriate molecular protonation state for a user-specified pH range☆31Updated last week
- 3D pharmacophore signatures and fingerprints☆104Updated last month
- Kinase-focused fragment library☆65Updated this week
- Retrosynthetic Accessibility (RA) score learned from computer aided synthesis planning☆84Updated 3 years ago
- Fast calculation of hydrogen-bond strengths and free energy of hydration of small molecules.☆84Updated this week
- Molecular MHFP fingerprints for cheminformatics applications☆89Updated 2 years ago
- ChEMBL database structure pipelines☆207Updated 9 months ago
- ☆75Updated last year
- Thompson Sampling☆69Updated last month
- PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods☆77Updated 2 years ago
- ☆88Updated last year
- Benchmark set for relative free energy calculations.☆107Updated last year
- An NLP-inspired chemical reaction fingerprint based on basic set arithmetic.☆68Updated 3 weeks ago
- ☆91Updated 4 months ago
- Systemic Evolutionary Chemical Space Exploration for Drug Discovery☆83Updated 7 months ago
- BitBIRCH clustering algorithm☆84Updated 3 weeks ago