dkoes / rdkit-scripts
A collection of cheminformatics scripts that use rdkit
☆64Updated 2 years ago
Alternatives and similar repositories for rdkit-scripts
Users that are interested in rdkit-scripts are comparing it to the libraries listed below
Sorting:
- ☆73Updated last year
- Open-source tool for synthons-based library design.☆79Updated 4 months ago
- toolkit for prediction pKa values of small molecules via graph convolutional networks☆58Updated 2 years ago
- Implementation of the SolTranNet tool utilizing the molecular transformer to predict aqueous solubility☆38Updated 3 years ago
- Dimorphite-DL adds hydrogen atoms to molecular representations, as appropriate for a user-specified pH range. It is a fast, accurate, acc…☆29Updated last year
- ☆89Updated 2 months ago
- Materials from the (virtual) 2020 RDKit UGM☆52Updated 4 years ago
- An open library to work with pharmacophores.☆45Updated last year
- Computational Chemistry Workflows☆53Updated 2 years ago
- PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods☆76Updated last year
- pythonic interface to virtual screening software☆86Updated 2 years ago
- ☆45Updated 4 years ago
- Scripts for assisting in modeling quantitative structure activity relationships from 2D chemical data☆62Updated 3 years ago
- Thompson Sampling☆66Updated last week
- Kinase-focused fragment library☆65Updated 3 months ago
- Materials from the 2023 RDKit UGM☆34Updated last year
- The public versio☆53Updated last year
- ☆19Updated 2 years ago
- Fully automated docking pipeline (can be run in distributed environments)☆44Updated last week
- An Open-Source Molecular Builder and Free Energy Preparation Workflow☆123Updated 2 months ago
- Matcher is a tool for understanding how chemical structure optimization problems have been solved. Matcher enables deep control over sear…☆60Updated last year
- ☆65Updated 4 years ago
- Module containing scripts to perform multiple comparison simultaneously and getting the exact same value as the average pairwise comparis…☆42Updated last month
- An (unofficial) Python3 module to query the SmallWorld chemical space search server (https://sw.docking.org/search.html)☆42Updated last year
- Cheminformatics tool that extends the decomposition of molecules into Bemis-Murcko frameworks.☆52Updated 2 months ago
- Mordred port in cpp☆49Updated 2 months ago
- Package for storage and analysis of virtual screenings run with AutoDock-GPU and AutoDock Vina☆47Updated 2 weeks ago
- A Graph-Convolutional Deep Neural Network for predicting electrostatic potential surfaces☆88Updated 2 years ago
- A python toolkit for analysing membrane protein-lipid interactions.☆63Updated 2 years ago
- A repo for analysis of ensembles of protein-ligand complexes☆29Updated 3 months ago