Scripts for assisting in modeling quantitative structure activity relationships from 2D chemical data
☆63Feb 23, 2022Updated 4 years ago
Alternatives and similar repositories for qsar-tools
Users that are interested in qsar-tools are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- ☆16Apr 10, 2019Updated 7 years ago
- PyMOL Plugin for displaying polar contacts☆20Mar 11, 2019Updated 7 years ago
- ☆66Oct 24, 2018Updated 8 years ago
- ChEMBL Similarity Search☆19Nov 28, 2020Updated 5 years ago
- A collection of cheminformatics scripts that use rdkit☆73Jul 1, 2022Updated 4 years ago
- Virtual machines for every use case on DigitalOcean • AdGet dependable uptime with 99.99% SLA, simple security tools, and predictable monthly pricing with DigitalOcean's virtual machines, called Droplets.
- Lamarckian Evolutionary Algorithm for de novo Drug Design☆27Mar 3, 2023Updated 3 years ago
- Standardization workflow for QSAR-ready chemical structures pre-treatment. See "release" tab for the latest version and sample files!☆25Oct 2, 2024Updated 2 years ago
- ☆14Jul 6, 2023Updated 3 years ago
- Paper for release☆11Sep 24, 2021Updated 5 years ago
- ☆13Jul 11, 2017Updated 9 years ago
- These files are meant to accompany "What are our models really telling us? A practical tutorial on avoiding common mistakes when buildin…☆13May 22, 2013Updated 13 years ago
- Materials from the (virtual) 2021 RDKit UGM☆38Oct 22, 2021Updated 5 years ago
- ☆12Dec 10, 2020Updated 5 years ago
- ☆10May 17, 2021Updated 5 years ago
- Deploy on Railway without the complexity - Free Credits Offer • AdConnect your repo and Railway handles the rest with instant previews. Quickly provision container image services, databases, and storage volumes.
- ☆11Oct 3, 2026Updated 3 weeks ago
- ☆13Oct 21, 2018Updated 8 years ago
- ☆10Apr 22, 2019Updated 7 years ago
- ☆10Sep 25, 2019Updated 7 years ago
- A collections of scripts for working molecular dynamics simulations☆48Jun 1, 2026Updated 4 months ago
- ☆17Feb 8, 2024Updated 2 years ago
- Deep learning AI for generating new molecules that bond to the COVID-19.☆12Sep 17, 2020Updated 6 years ago
- A repository to keep code for interaction frequency work going forwards.☆11Mar 21, 2022Updated 4 years ago
- A collection of molecular modelling tools for UCSF Chimera☆18Mar 26, 2019Updated 7 years ago
- Managed Database hosting by DigitalOcean • AdPostgreSQL, MySQL, MongoDB, Kafka, Valkey, and OpenSearch available. Automatically scale up storage and focus on building your apps.
- ☆11Apr 22, 2024Updated 2 years ago
- A high-quality hand-curated logD7.4 dataset of 1,130 compounds☆23Nov 23, 2017Updated 8 years ago
- Data and analysis scripts for understanding molecular entropies, including conformer flexibility☆13Mar 29, 2021Updated 5 years ago
- A platform to do RNA science☆28Mar 7, 2021Updated 5 years ago
- Shape-based alignment of molecules using 3D point-based representation☆26Apr 8, 2026Updated 6 months ago
- RF-Score-VS - Random forest based protein-ligand scoring function for Virtual Screening☆49Dec 30, 2018Updated 7 years ago
- Repository of codes and data for Estrogen Receptor Alpha QSAR modeling☆19Mar 27, 2018Updated 8 years ago
- A deep learning framework for molecular docking☆1,008Updated this week
- ☆32Apr 18, 2025Updated last year
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- Benchmark interpretation of QSAR models☆14Aug 12, 2022Updated 4 years ago
- An implementation of the Solubility Forecast Index (SFI)☆25Oct 6, 2025Updated last year
- Structure-informed machine learning for kinase modeling☆61Updated this week
- This jupyter notebook let's you convert sdf to pdb or SMILES to pdbqt file formats for a batch of compounds to perform cheminformatics an…☆12Nov 22, 2023Updated 2 years ago
- (Linux and macOS) AMDock: Assisted molecular docking with AutoDock4 and AutoDockVina☆76Aug 3, 2023Updated 3 years ago
- An MPI based parallel implementation of Autodock Vina☆17Apr 3, 2020Updated 6 years ago
- ☆14Mar 7, 2024Updated 2 years ago