hesther / espsim
Scoring of shape and ESP similarity with RDKit
☆206Updated last year
Related projects ⓘ
Alternatives and complementary repositories for espsim
- Some useful RDKit functions☆136Updated this week
- Merging, linking and placing compounds by stitching bound compounds together like a reanimated corpse☆180Updated this week
- A script to run structural alerts using the RDKit and ChEMBL☆130Updated last year
- An automated scoring function to facilitate and standardize the evaluation of goal-directed generative models for de novo molecular desig…☆147Updated this week
- Auto3D generates low-energy conformers from SMILES/SDF☆148Updated 2 months ago
- scikit-learn classes for molecular vectorization using RDKit☆118Updated 3 weeks ago
- A python package for chemical space visualization.☆114Updated 3 months ago
- Protein-Ligand Benchmark Dataset for Free Energy Calculations☆149Updated 3 months ago
- PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods☆162Updated last year
- ChEMBL database structure pipelines☆193Updated 2 months ago
- CReM: chemically reasonable mutations framework☆208Updated 6 months ago
- DockStream: A Docking Wrapper to Enhance De Novo Molecular Design☆108Updated last year
- PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods☆74Updated last year
- A package to identify matched molecular pairs and use them to predict property changes.☆212Updated 6 months ago
- binding free energy estimator 2☆105Updated this week
- Benchmark set for relative free energy calculations.☆97Updated 5 months ago
- Implementation of Lilly Medchem Rules - J Med Chem 2012☆83Updated last month
- ☆89Updated 2 years ago
- 3D pharmacophore signatures and fingerprints☆102Updated 5 months ago
- The MinHashed Atom Pair fingerprint of radius 2☆107Updated last year
- An Open-Source Molecular Builder and Free Energy Preparation Workflow☆118Updated 3 weeks ago
- Molecule Validation and Standardization☆159Updated 4 years ago
- Plausibility checks for generated molecule poses.☆222Updated 2 months ago
- An automatic workflow to perform MM/GB(PB)SA calculations from force field building, and structure optimization to free energy calculatio…☆92Updated this week
- QSARtuna: QSAR model building with the optuna framework☆98Updated 2 weeks ago
- RDKit related blog posts, notebooks, and data.☆119Updated last week
- Reaction fingerprints, atlases and classification. Code complementing our Nature Machine Intelligence publication on "Mapping the space o…☆158Updated 3 years ago
- Simple package for fast molecular similarity searches☆112Updated this week
- ☆93Updated 3 years ago
- active learning for accelerated high-throughput virtual screening☆163Updated 4 months ago