Three-dimensional force fields fingerprints
☆27Jan 11, 2022Updated 4 years ago
Alternatives and similar repositories for TF3P
Users that are interested in TF3P are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- 3D molecular fingerprints☆145Feb 4, 2025Updated last year
- Supporting Information of Publications☆14Mar 24, 2019Updated 7 years ago
- ☆24Jun 23, 2021Updated 5 years ago
- a protein descriptor for site prediction☆16Aug 9, 2019Updated 7 years ago
- CORE: Automatic Molecule Optimization using Copy & Refine Strategy (AAAI 2020)☆17Jul 17, 2023Updated 3 years ago
- Managed hosting for WordPress and PHP on Cloudways • AdManaged hosting for WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Deploy in minutes on Cloudways by DigitalOcean.
- Code to analyze SAR datasets for Nonadditivity☆20Aug 8, 2021Updated 5 years ago
- Alignment-free 3D molecular shape descriptors based on spectral and diffusion geometry. Provides tools for computing Laplace-Beltrami spe…☆12Jan 21, 2019Updated 7 years ago
- Code for "Multi-Objective De Novo Drug Design with Conditional Graph Generative Model" (https://arxiv.org/abs/1801.07299)☆138Dec 7, 2018Updated 7 years ago
- ☆26Dec 4, 2019Updated 6 years ago
- RxDock is a fork of rDock. Note: the latest code is under development. Please do git checkout patched-rdock after clone if you want patch…☆78Aug 23, 2022Updated 4 years ago
- Official github for "Drug-likeness scoring based on unsupervised learning" (Chemical Science)☆24Sep 1, 2025Updated last year
- Automatic Fragment Linking with Deep Conditional Transformer Neural Networks☆55Feb 27, 2022Updated 4 years ago
- Python optimisation of atomistic ligand charges to maximize receptor binding affinity☆12Aug 3, 2020Updated 6 years ago
- Notebook for standardization of actvity data, nonadditivity analysis and its evaluation.☆12Mar 16, 2023Updated 3 years ago
- Deploy to Railway using AI coding agents - Free Credits Offer • AdUse Claude Code, Codex, OpenCode, and more. Autonomous software development now has the infrastructure to match with Railway.
- GCN implementation for RNA-small molecule binding prediction. (https://academic.oup.com/nar/article/48/14/7690/5870337)☆17Nov 28, 2023Updated 2 years ago
- Pytorch implementation of BionoiNet, which is a deep learning-based software to classify ligand-binding sites.☆20Jun 22, 2021Updated 5 years ago
- Compute protein contact map from PDB file.☆12May 23, 2017Updated 9 years ago
- Structural similarity benchmark☆11Dec 6, 2017Updated 8 years ago
- Normal Mode Analysis for Macromolecules☆18Apr 1, 2017Updated 9 years ago
- ☆33Jun 8, 2022Updated 4 years ago
- substructure search in large combinatorial spaces using openchemlib☆23Sep 28, 2026Updated last month
- ☆70Oct 11, 2022Updated 4 years ago
- LigTMap currently supports prediction for 17 protein target classes that include 6000+ protein targets.☆17Feb 20, 2021Updated 5 years ago
- Deploy open-source AI quickly and easily - Special Bonus Offer • AdRunpod Hub is built for open source. One-click deployment and autoscaling endpoints without provisioning your own infrastructure.
- A high level cheminformatics package for the Scientific Python stack, built on RDKit.☆64Apr 1, 2020Updated 6 years ago
- Open-source tool for synthons-based library design.☆92Jan 8, 2025Updated last year
- ☆27May 15, 2019Updated 7 years ago
- Computational Analysis of Novel Drug Opportunities☆44Jul 23, 2026Updated 3 months ago
- Interactive molecule viewer for 2D structures☆258Dec 27, 2025Updated 10 months ago
- A SMILES-based encoder-decoder architecture for molecular scaffold decoration☆83May 8, 2020Updated 6 years ago
- Scripts for running lsc model on other datasets☆13May 25, 2019Updated 7 years ago
- Molecular machine learning toolkit☆28Sep 24, 2021Updated 5 years ago
- R Shiny app for CRI iAtlas, an interactive web portal for exploring immuno-oncology data. (iAtlas portal 2022 and beyond)☆15May 15, 2026Updated 5 months ago
- End-to-end encrypted email - Proton Mail • AdSpecial offer: 40% Off Yearly / 80% Off First Month. All Proton services are open source and independently audited for security.
- A generative model for molecular generation via multi-step chemical reactions☆14Jul 24, 2024Updated 2 years ago
- A package to identify matched molecular pairs and use them to predict property changes.☆303Jun 3, 2026Updated 4 months ago
- This repository contains a reaction condition selector.☆17Mar 19, 2025Updated last year
- MolMapNet: An Efficient ConvNet with Knowledge-based Molecular Represenations for Molecular Deep Learning☆146Apr 8, 2026Updated 6 months ago
- ☆10Nov 10, 2024Updated last year
- Synthetic Accessible Prediction of Organic Compounds based on Graph Attention Mechanism☆22Sep 22, 2023Updated 3 years ago
- ☆34Feb 28, 2022Updated 4 years ago