chembl / FPSim2Links
Simple package for fast molecular similarity searches
☆160Updated last week
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☆154Updated 2 years ago
- Merging, linking and placing compounds by stitching bound compounds together like a reanimated corpse☆203Updated last year
- Scoring of shape and ESP similarity with RDKit☆233Updated 5 months ago
- The MinHashed Atom Pair fingerprint of radius 2☆119Updated 2 years ago
- LillyMol Public Code☆130Updated 4 months ago
- ☆92Updated last year
- lwreg is a lightweight registration system for chemical registration and data storage.☆81Updated 3 weeks ago
- Molecule Validation and Standardization☆179Updated 5 years ago
- Community-Maintained Version of mordred☆93Updated last week
- Auto3D generates low-energy conformers from SMILES/SDF☆187Updated this week
- ChEMBL database structure pipelines☆229Updated 2 months ago
- An Open-Source Molecular Builder and Free Energy Preparation Workflow☆136Updated 2 months ago
- BitBIRCH clustering algorithm☆116Updated 3 months ago
- Protein-Ligand Benchmark Dataset for Free Energy Calculations☆213Updated last year
- A Graph-Convolutional Deep Neural Network for predicting electrostatic potential surfaces☆95Updated 2 years ago
- DockStream: A Docking Wrapper to Enhance De Novo Molecular Design☆128Updated 2 years ago
- ☆99Updated last year
- Some useful RDKit functions☆214Updated 2 weeks ago
- Molecular MHFP fingerprints for cheminformatics applications☆97Updated 2 years ago
- Implementation of Lilly Medchem Rules - J Med Chem 2012☆97Updated 2 months ago
- Fast calculation of hydrogen-bond strengths and free energy of hydration of small molecules.☆93Updated last month
- 3D pharmacophore signatures and fingerprints☆111Updated 8 months ago
- An (unofficial) Python3 module to query the SmallWorld chemical space search server (https://sw.docking.org/search.html)☆45Updated 2 years ago
- An automated scoring function to facilitate and standardize the evaluation of goal-directed generative models for de novo molecular desig…☆219Updated last week
- A foundational package for molecular predictive modelling☆94Updated last year
- pythonic interface to virtual screening software☆91Updated 4 months ago
- A Python package for processing molecules with RDKit in scikit-learn☆212Updated this week
- Cheminformatics tool that extends the decomposition of molecules into Bemis-Murcko frameworks.☆52Updated 10 months ago
- ☆113Updated 5 years ago
- An interoperable Python framework for biomolecular simulation.☆143Updated last month