jnwei-zz / neural_reaction_fingerprintView external linksLinks
☆51Dec 17, 2017Updated 8 years ago
Alternatives and similar repositories for neural_reaction_fingerprint
Users that are interested in neural_reaction_fingerprint are comparing it to the libraries listed below
Sorting:
- Implementation of the paper "Neuraldecipher - Reverse-engineering extended-connectivity fingerprints (ECFPs) to their molecular structure…☆26Oct 1, 2020Updated 5 years ago
- ☆113Apr 14, 2018Updated 7 years ago
- Chainer implementation of Graph Neural Networks for the Prediction of Substrate-Specific Organic Reaction Conditions☆10Apr 11, 2021Updated 4 years ago
- Graphormer-IR is an extension of the Graphormer framework, specifically to perform predictions of infrared spectra using only chemical st…☆13May 16, 2025Updated 9 months ago
- ☆13May 21, 2023Updated 2 years ago
- Template-free prediction of organic reaction outcomes☆161Oct 10, 2019Updated 6 years ago
- Code for training machine learning model for reaction condition prediction☆47Apr 30, 2020Updated 5 years ago
- Houses deployable code for the SCORCH scoring function and docking pipeline from the related publication: https://doi.org/10.1016/j.jare.…☆18Nov 29, 2022Updated 3 years ago
- organic chemistry reaction prediction using NMT☆31Feb 8, 2017Updated 9 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
- Convolutional nets which can take molecular graphs of arbitrary size as input.☆501Jan 23, 2018Updated 8 years ago
- Predicting Organic Reaction Outcomes with Weisfeiler-Lehman Network (NIPS 2017)☆160Nov 1, 2018Updated 7 years ago
- Hierarchical template correction for chemical reactions☆20Aug 9, 2024Updated last year
- ☆410Apr 18, 2022Updated 3 years ago
- This project introduces a novel single-step retrosynthesis approach based on chemical compound substructures and fingerprint descriptors.☆19Mar 31, 2021Updated 4 years ago
- ☆41Nov 10, 2020Updated 5 years ago
- Core code for the paper "A Generative Model For Electron Paths" (https://openreview.net/forum?id=r1x4BnCqKX).☆18Jun 13, 2019Updated 6 years ago
- Molecular De Novo design using Recurrent Neural Networks and Reinforcement Learning☆334Jul 20, 2021Updated 4 years ago
- Automatically exported from code.google.com/p/pyplif☆10Nov 23, 2018Updated 7 years ago
- Pytorch implementation of Pocket2Drug: a generative deep learning model to predict binding drugs for ligand-binding sites.☆21May 19, 2022Updated 3 years ago
- Code complementing our manuscript on the prediction of chemical reaction yields (https://iopscience.iop.org/article/10.1088/2632-2153/abc…☆135Aug 5, 2022Updated 3 years ago
- Small molecules discovery with different active deep learning strategies. Codebase for the paper: "Traversing chemical space with active …☆28Aug 18, 2024Updated last year
- Graph Neural Networks for Drug Efficacy Prediction☆11Sep 11, 2022Updated 3 years ago
- This repository provides an implementation of the DTi2Vec tool, to identify Drug-Target interaction using network embedding and ensemble …☆12Sep 28, 2021Updated 4 years ago
- ☆12Jun 14, 2025Updated 8 months 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
- ☆14Dec 31, 2024Updated last year
- ☆64Nov 7, 2023Updated 2 years ago
- ☆67Jan 29, 2020Updated 6 years ago
- Autoencoder network for learning a continuous representation of molecular structures.☆530Aug 2, 2024Updated last year
- Tautomer ratios in solution☆28Sep 20, 2021Updated 4 years ago
- example demonstrating a free energy estimation starting from OFF and OpenMM☆12Oct 21, 2020Updated 5 years ago
- Generate customized voxel representations of protein-ligand complexes using GPU.☆11Sep 8, 2025Updated 5 months ago
- This package is a python warpper for CFM-ID☆13Aug 26, 2022Updated 3 years ago
- Code complementing the report "Simulating Raman spectra: A CP2K-based implementation and its application to defective graphene nanoribbon…☆11Sep 12, 2020Updated 5 years ago
- ☆13Dec 29, 2022Updated 3 years ago
- Target prediction☆13May 8, 2020Updated 5 years ago
- ☆30Mar 14, 2021Updated 4 years ago
- Official Code Repository for the paper "Mol-LLaMA: Towards General Understanding of Molecules in Large Molecular Language Model"☆29Sep 30, 2025Updated 4 months ago