PatWalters / rd_filters
A script to run structural alerts using the RDKit and ChEMBL
☆135Updated last year
Alternatives and similar repositories for rd_filters:
Users that are interested in rd_filters are comparing it to the libraries listed below
- Scoring of shape and ESP similarity with RDKit☆208Updated last year
- Some useful RDKit functions☆153Updated last month
- Auto3D generates low-energy conformers from SMILES/SDF☆154Updated 5 months ago
- An automated scoring function to facilitate and standardize the evaluation of goal-directed generative models for de novo molecular desig…☆163Updated last month
- Benchmark set for relative free energy calculations.☆103Updated 8 months ago
- CReM: chemically reasonable mutations framework☆214Updated last month
- Merging, linking and placing compounds by stitching bound compounds together like a reanimated corpse☆180Updated last week
- Protein-Ligand Benchmark Dataset for Free Energy Calculations☆161Updated 6 months ago
- DockStream: A Docking Wrapper to Enhance De Novo Molecular Design☆112Updated last year
- This repository contains code for the paper: Beyond Generative Models: Superfast Traversal, Optimization, Novelty, Exploration and Discov…☆123Updated 5 months ago
- ChEMBL database structure pipelines☆197Updated 4 months ago
- Simple package for fast molecular similarity searches☆120Updated last week
- PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods☆173Updated last year
- ☆94Updated 4 years ago
- Implementation of Lilly Medchem Rules - J Med Chem 2012☆86Updated 3 months ago
- The MinHashed Atom Pair fingerprint of radius 2☆111Updated last year
- ☆70Updated 5 months ago
- ☆77Updated 11 months ago
- Retrosynthetic Accessibility (RA) score learned from computer aided synthesis planning☆79Updated 3 years ago
- Molecule Validation and Standardization☆166Updated 4 years ago
- ☆121Updated 2 years ago
- Kinase-focused fragment library☆64Updated this week
- QSARtuna: QSAR model building with the optuna framework☆110Updated 3 months ago
- A Graph-Convolutional Deep Neural Network for predicting electrostatic potential surfaces☆87Updated last year
- The Binding Affinity Tool (BAT.py) is a fully automated tool for absolute binding free energy (ABFE) and relative binding free energy (RB…☆185Updated this week
- An Open-Source Molecular Builder and Free Energy Preparation Workflow☆122Updated last month
- binding free energy estimator 2☆109Updated last month
- The graph-convolutional neural network for pka prediction☆72Updated last year
- PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods☆75Updated last year
- Toolkit for free-energy calculation setup/analysis and biomolecular structure handling☆139Updated last month