A collection of cheminformatics scripts that use rdkit
☆73Jul 1, 2022Updated 3 years ago
Alternatives and similar repositories for rdkit-scripts
Users that are interested in rdkit-scripts are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- rdkit scripts making life easier☆78Updated this week
- PyMOL Plugin for displaying polar contacts☆20Mar 11, 2019Updated 7 years ago
- ☆16May 11, 2016Updated 10 years ago
- SubPEx (Sub-Pocket Explorer) is a tool to enhance ensemble (multiple-receptor/relaxed-complex) virtual screening. It uses weighted ensemb…☆18Jun 30, 2025Updated 10 months ago
- example demonstrating a free energy estimation starting from OFF and OpenMM☆12Oct 21, 2020Updated 5 years ago
- Wordpress hosting with auto-scaling - Free Trial Offer • AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- PyRod - Tracing water molecules in molecular dynamics simulations☆58Oct 31, 2025Updated 6 months ago
- 3D pharmacophore signatures and fingerprints☆114May 8, 2025Updated last year
- Scripts for assisting in modeling quantitative structure activity relationships from 2D chemical data☆62Feb 23, 2022Updated 4 years ago
- Python API for Pharmer☆12Jun 14, 2019Updated 6 years ago
- ☆16Apr 10, 2019Updated 7 years ago
- Utilities for working with the RDKit☆20Sep 5, 2016Updated 9 years ago
- A curated list of awesome Molecular Modeling And Drug Discovery 🔥☆11Jul 21, 2022Updated 3 years ago
- A collections of scripts for working molecular dynamics simulations☆47Feb 6, 2026Updated 3 months ago
- Notebooks demonstrating how to do simple tasks related to free energy calculations.☆66May 7, 2026Updated last week
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- Open-source docking pipeline leveraging pairwise statistics☆15Jul 26, 2024Updated last year
- An implementation of the Solubility Forecast Index (SFI)☆24Oct 6, 2025Updated 7 months ago
- Streamlined version of VirtualFlow combining both VFVS and VFLP☆22Jun 2, 2023Updated 2 years ago
- ☆18Aug 5, 2023Updated 2 years ago
- ☆49Oct 8, 2020Updated 5 years ago
- An implementation of the Free-Wilson SAR analysis method using the RDKit☆65Sep 5, 2022Updated 3 years ago
- DENOPTIM is a software package for de novo design and virtual screening of functional molecules of any kind.☆38Mar 5, 2026Updated 2 months ago
- Standalone charge assignment from Espaloma framework.☆47Oct 10, 2025Updated 7 months ago
- FragIt main repository☆28Mar 6, 2026Updated 2 months ago
- Wordpress hosting with auto-scaling - Free Trial Offer • AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- A heterogeneous OpenCL implementation of QuickVina2☆17Jan 7, 2023Updated 3 years ago
- Genetic algorithm to convert 3D-RISM solvent densities to explicit water molecules in binding pockets☆13Dec 19, 2017Updated 8 years ago
- A deep learning framework for molecular docking☆915Feb 26, 2026Updated 2 months ago
- Fragment molecules for quantum mechanics torsion scans☆48Updated this week
- Program to create tautomers and ionisation states relevant to physiological pH.☆10May 8, 2017Updated 9 years ago
- Some useful RDKit functions☆228Apr 30, 2026Updated 2 weeks ago
- MaPhi is a program written in python for Linux, which compute descriptors for a set of molecules for chemoinformatics studies.☆14Jan 27, 2023Updated 3 years ago
- Implementation of Lilly Medchem Rules - J Med Chem 2012☆99Oct 30, 2025Updated 6 months ago
- ☆11Sep 2, 2024Updated last year
- Bare Metal GPUs on DigitalOcean Gradient AI • AdPurpose-built for serious AI teams training foundational models, running large-scale inference, and pushing the boundaries of what's possible.
- ☆16Dec 24, 2016Updated 9 years ago
- Enable cheminformatics and quantum chemistry☆78Jan 11, 2024Updated 2 years ago
- Data repository for pkasolver☆13Mar 28, 2022Updated 4 years ago
- An experimental package for deep learning for molecular docking☆21Mar 21, 2020Updated 6 years ago
- Updated version of Silicos-it's shape-based alignment tool☆47Sep 27, 2025Updated 7 months ago
- MolEnc: a molecular encoder using rdkit and OCaml.☆21May 12, 2026Updated last week
- ☆15Dec 4, 2023Updated 2 years ago