isidroc / kekulescopeView external linksLinks
Code for KekuleScope
☆11Nov 22, 2022Updated 3 years ago
Alternatives and similar repositories for kekulescope
Users that are interested in kekulescope are comparing it to the libraries listed below
Sorting:
- AI for a cure, a combination of Latent-GAN and VAE-JTNN to create 100% valid drug like molecules☆10Mar 16, 2020Updated 5 years ago
- Compressed Graph Representation for Scalable Molecular Graph Generation☆11Sep 24, 2020Updated 5 years ago
- All the codes and data used in "Inverse design of soft materials via a deep-learning-based evolutionary strategy", by G. M. Coli, E. Boat…☆11Oct 26, 2021Updated 4 years ago
- Bayesian Active Learning for Optimization and Uncertainty Quantification with Applications to Protein Docking☆13Apr 28, 2021Updated 4 years ago
- Perception and labelling of stereogenic centres in chemical structures☆19Jan 30, 2024Updated 2 years ago
- Automated de novo design of drug-like molecular libraries based on deep learning multi-objective optimization☆13Apr 29, 2020Updated 5 years ago
- RefDNN: a reference drug based neural network for more accurate prediction of anticancer drug resistance (Scientific Reports)☆14Apr 21, 2022Updated 3 years ago
- Various Cheminformatic, Curation and Mass Spectrometry Functions☆15Jan 15, 2021Updated 5 years ago
- Source code of the paper "DeepGene: an advanced cancer type classifier based on deep learning and somatic point mutations"☆13Sep 7, 2017Updated 8 years ago
- ☆13Jul 11, 2017Updated 8 years ago
- Tutorial on the usage of Rdkit, Pandas, sklearn, machine learning, descriptor calculation, etc.. in the context of bioactivity predictive…☆14Sep 28, 2014Updated 11 years ago
- MoleculeNet benchmark dataset & MolMapNet dataset☆66Mar 29, 2022Updated 3 years ago
- ☆59Nov 21, 2018Updated 7 years ago
- Large-scale comparison of machine learning methods for drug target prediction on ChEMBL☆35Sep 7, 2020Updated 5 years ago
- Implementation of "Semi-supervised learning of hierarchical representations of molecules using neural message passing" (arXiv:1711.10168)☆14Jun 20, 2018Updated 7 years ago
- ☆17Apr 5, 2020Updated 5 years ago
- Improved Scaffold Hopping in Ligand-based Virtual Screening Using Neural Representation Learning☆21Mar 9, 2021Updated 4 years ago
- This code trains a graph convolutional network in Torch Geometric to predict the solubility of molecules☆17Dec 16, 2020Updated 5 years ago
- Molecular standardisation tool☆77Aug 23, 2020Updated 5 years ago
- ErtlFunctionalGroupsFinder for CDK☆18Dec 18, 2023Updated 2 years ago
- My (small) research project in solubility of drug-like molecules☆17Jan 4, 2021Updated 5 years ago
- ☆20Sep 25, 2020Updated 5 years ago
- https://arxiv.org/abs/2102.11439☆21Apr 13, 2021Updated 4 years ago
- ☆48Jan 6, 2020Updated 6 years ago
- Software tools for fragment-based drug discovery (FBDD)☆27Apr 6, 2020Updated 5 years ago
- Molecule Graph Generation using Graph Convolutional Networks-based Variational Graph AutoEncoders (VGAE) in PyTorch☆25Nov 7, 2024Updated last year
- Molecular SMILE generation with recurrent neural networks☆21Jul 13, 2025Updated 7 months ago
- ☆49Sep 12, 2017Updated 8 years ago
- The R package "httk" provides free, open-source data and models for toxicokinetics. The models are designed to use chemical-specific in v…☆30Sep 15, 2025Updated 5 months ago
- Next-generation sequencing analysis pipelines & scrips☆10Nov 25, 2020Updated 5 years ago
- ☆100Apr 28, 2020Updated 5 years ago
- PyTorch-based Neural Graph Fingerprint for Organic Molecule Representations☆27Jul 31, 2020Updated 5 years ago
- Conformal prediction in R☆32Aug 1, 2019Updated 6 years ago
- Graph-based machine learning for chemical property prediction☆33Feb 13, 2025Updated last year
- Features Based Conformational Clustering of MD trajectories. See details at:☆10Nov 20, 2025Updated 2 months ago
- A Recurrent Neural Network implementation that uses SMILES strings to generate molecules from GDB-13☆30Jul 4, 2019Updated 6 years ago
- PaccMann training models☆69Jun 17, 2024Updated last year
- All the handy little scripts for cheminformatics related projects☆35Feb 10, 2023Updated 3 years ago
- PyTorch implementation of the paper "Automatic Chemical Design Using a Data-Driven Continuous Representation of Molecules"☆34Mar 4, 2021Updated 4 years ago