Message Passing Neural Networks for Atomic/Bond Property Prediction
☆19Dec 8, 2020Updated 5 years ago
Alternatives and similar repositories for chemprop-atom-bond
Users that are interested in chemprop-atom-bond are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Platforms to predict reactivity for substitution reactions.☆22May 8, 2021Updated 5 years ago
- ☆18Apr 30, 2021Updated 5 years ago
- A Django-powered website for Reaction Mechanism Generator (RMG)☆22Mar 30, 2026Updated 2 months ago
- ARC - Automatic Rate Calculator☆49Updated this week
- Hierarchical template correction for chemical reactions☆22Aug 9, 2024Updated last year
- Proton VPN Special Offer - Get 70% off • AdSpecial partner offer. Trusted by over 100 million users worldwide. Tested, Approved and Recommended by Experts.
- Retrosynthesis by template prediction (a la Segler and Waller)☆30Aug 28, 2018Updated 7 years ago
- Repository for the featurization of the NiCOlit reaction dataset and machine learning model training for yield prediction☆14Sep 13, 2022Updated 3 years ago
- Calculate Sterimol Parameters from Sructure Input/Output Files☆27Jun 2, 2025Updated last year
- Toolkit for Chemical Reaction Extraction from Scientific Literature (JCIM 2021)☆84Mar 26, 2022Updated 4 years ago
- ☆32Oct 19, 2023Updated 2 years ago
- Protocols and tools to run (automated) atomistic simulations of enzyme-ligand systems☆15Jun 15, 2019Updated 7 years ago
- The database of chemical parameters used with Reaction Mechanism Generator☆124Jun 11, 2026Updated last week
- Challenge inputs, details, and results for the SAMPL6 series of challenges☆54Mar 29, 2022Updated 4 years ago
- Learning retrosynthetic pathway design using simulated experience☆20May 19, 2019Updated 7 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.
- For analysis of calibration, performance, and generalizability of probabilistic models on small molecular datasets. Paper on RSC Digital …☆22May 11, 2023Updated 3 years ago
- Mirror of https://git.durrantlab.pitt.edu/jdurrant/dimorphite_dl/☆19Nov 9, 2022Updated 3 years ago
- utilities for calculating bond dissociation energies☆37Jun 30, 2022Updated 3 years ago
- A high level cheminformatics package for the Scientific Python stack, built on RDKit.☆63Apr 1, 2020Updated 6 years ago
- Message Passing Neural Networks for Molecule Property Prediction☆25May 16, 2020Updated 6 years ago
- AutoTST: A framework to perform automated transition state theory calculations☆45Apr 27, 2026Updated last month
- The Tandem Tool (T3) for automated chemical kinetic model development☆14Jun 12, 2026Updated last week
- Challenge details, inputs, and (eventually) results for the SAMPL8 series of challenges☆25May 21, 2026Updated 3 weeks ago
- Code for training machine learning model for reaction condition prediction☆48Apr 30, 2020Updated 6 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.
- This repo is deprecated. I move the work to support molstar in nglview: https://github.com/nglviewer/nglview☆12Dec 3, 2024Updated last year
- Data and model repository for the ASKCOS application☆17Feb 24, 2022Updated 4 years ago
- to assess structural quality of RNA using 3D CNN☆15Aug 17, 2018Updated 7 years ago
- A tool for retrosynthetic planning☆852Apr 13, 2026Updated 2 months ago
- CENSO - Commandline ENergetic SOrting of Conformer Rotamer Ensembles☆35May 11, 2026Updated last month
- Scripts for running lsc model on other datasets☆13May 25, 2019Updated 7 years ago
- Sample and predict coarse grain 3D RNA structures☆10Feb 12, 2024Updated 2 years ago
- 3D molecular fingerprints (E3FP) paper repo☆15Mar 14, 2021Updated 5 years ago
- Reaction Data and Molecular Conformers (RDMC) is a package dealing with reactions, molecules, conformers, majorly in 3D.☆31Apr 9, 2025Updated last year
- 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.
- Implementation of iMolCLR: "Improving Molecular Contrastive Learning via Faulty Negative Mitigation and Decomposed Fragment Contrast" in …☆20Aug 30, 2022Updated 3 years ago
- Energy-based modeling of chemical reactions☆35Dec 15, 2022Updated 3 years ago
- (inactive) A web application client for chemical data analysis and visualization.☆18Jun 22, 2022Updated 3 years ago
- Python version of Grimme's D3-dispersion correction for compchem inputs/outputs☆19Feb 17, 2026Updated 4 months ago
- A light-weight PyTorch extension for equivariant deep learning☆18Feb 20, 2025Updated last year
- Calculate quasi-harmonic free energies from Gaussian output files with temperature and other corrections☆167May 17, 2026Updated last month
- A magnet u-joint arms and effector for the Rostock delta 3d printer.☆20May 31, 2013Updated 13 years ago