Chemical Property Prediction with Graph Convolutional Networks
☆60Mar 3, 2020Updated 6 years ago
Alternatives and similar repositories for chemprop
Users that are interested in chemprop are comparing it to the libraries listed below
Sorting:
- Scripts for running lsc model on other datasets☆13May 25, 2019Updated 6 years ago
- Descriptor computation(chemistry) and (optional) storage for machine learning☆277Oct 26, 2024Updated last year
- MolEnc: a molecular encoder using rdkit and OCaml.☆20Mar 10, 2026Updated last week
- Message Passing Neural Networks for Molecule Property Prediction☆2,291Feb 24, 2026Updated 3 weeks ago
- Materials from the Intro to the RDKit tutorial at AIDD 2021☆20Oct 19, 2021Updated 4 years ago
- Automatic Fragment Linking with Deep Conditional Transformer Neural Networks☆55Feb 27, 2022Updated 4 years ago
- Predicting Organic Reaction Outcomes with Weisfeiler-Lehman Network (NIPS 2017)☆162Nov 1, 2018Updated 7 years ago
- Novel molecules from a reference shape!☆82Jan 30, 2024Updated 2 years ago
- Python code that takes a SDF file as input to calculate the central nervous system multiparameter optimization (CNS MPO) score☆11Oct 23, 2018Updated 7 years ago
- Ipython notebook for blog post entry☆12Jul 12, 2017Updated 8 years ago
- ☆81Oct 20, 2023Updated 2 years ago
- Junction Tree Variational Autoencoder for Molecular Graph Generation (ICML 2018)☆548Dec 1, 2022Updated 3 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
- A docker image containing changes applied to the ETKDG conformer generator workflow, with example scripts.☆11Jun 15, 2019Updated 6 years ago
- Baselines models for GuacaMol benchmarks☆143Feb 16, 2024Updated 2 years ago
- OpenChem: Deep Learning toolkit for Computational Chemistry and Drug Design Research☆739Nov 26, 2023Updated 2 years ago
- Code for memory-assisted reinforcement learning☆24Oct 19, 2020Updated 5 years ago
- RDKit code for the JCIM article☆17Aug 17, 2013Updated 12 years ago
- Chemical Database Expander. For a given target compound, it generates a virtual chemical bank of analogues by replacing the substructures…☆14Jan 28, 2024Updated 2 years ago
- Improved Scaffold Hopping in Ligand-based Virtual Screening Using Neural Representation Learning☆21Mar 9, 2021Updated 5 years ago
- A MolProbity-style visualization plugin for PyMOL☆16Jul 26, 2022Updated 3 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 12 years ago
- Data and models (with prediction scripts) used in publications related to Apollo1060 platform☆64Jun 17, 2024Updated last year
- 2D molecule visualization component☆22Nov 2, 2016Updated 9 years ago
- ☆14Jun 4, 2021Updated 4 years ago
- Alchemical mutation scoring map☆41Apr 7, 2022Updated 3 years ago
- ☆125Sep 16, 2023Updated 2 years ago