☆12Jul 3, 2021Updated 5 years ago
Alternatives and similar repositories for tox21_conformal
Users that are interested in tox21_conformal are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Analyse metabolic stability predictions using SHapley Additive exPlanations.☆11Jul 26, 2023Updated 3 years ago
- Kinome-wide structural pocket similarity☆10Dec 26, 2022Updated 3 years ago
- ☆14Jul 6, 2023Updated 3 years ago
- Benchmark interpretation of QSAR models☆14Aug 12, 2022Updated 4 years ago
- Re-scoring a set of docked ligands with off-the-shelf algorithms to assess utility in virtual screening☆11Oct 13, 2021Updated 5 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.
- Python wrapper for OSRA. Supports R-Group logic and integration with ChemSchematicResolver☆10Apr 4, 2020Updated 6 years ago
- A high-quality hand-curated logD7.4 dataset of 1,130 compounds☆23Nov 23, 2017Updated 8 years ago
- Generative RNN for molecule de novo design☆20Jan 21, 2022Updated 4 years ago
- ☆13Jun 9, 2021Updated 5 years ago
- Supporting Information for "Prediction of Organic Compound Aqueous Solubility Using Interpretable Machine Learning"☆13Jun 5, 2023Updated 3 years ago
- ☆14Sep 4, 2021Updated 5 years ago
- Supporting Information of Publications☆14Mar 24, 2019Updated 7 years ago
- Blood–Brain Barrier Penetration Prediction Enhanced by Uncertainty Estimation☆13Feb 24, 2022Updated 4 years ago
- Supporting code for the paper "Bidirectional Molecule Generation with Recurrent Neural Networks" (J. Chem. Inf. 2020, 60, 3).☆52Jun 3, 2020Updated 6 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.
- Derivation of structural alerts from bioactivity data sets☆32Mar 6, 2016Updated 10 years ago
- Molecule Optimization via Fragment-based Generative Models☆44Apr 4, 2023Updated 3 years ago
- xGAP is an efficient, modular, extensible and fault-tolerant pipeline for massively parallelized genomic analysis/variant discovery from …☆11Oct 21, 2020Updated 6 years ago
- Plugin to show molecule images on mouseover using RDKit and Altair☆11May 15, 2024Updated 2 years ago
- Physico-chemical and biological property prediction for small molecules☆12May 3, 2022Updated 4 years ago
- ☆11Apr 22, 2024Updated 2 years ago
- Snippets for common computer-aided drug design tasks☆10Oct 17, 2017Updated 9 years ago
- Scripts to perform analysis in Agreement between two large pan-cancer CRISPR-Cas9 gene dependency datasets☆13Dec 5, 2019Updated 6 years ago
- Binding Affinity Prediction using Deep learning models☆12Jun 9, 2021Updated 5 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.
- ☆10Jan 26, 2022Updated 4 years ago
- ☆13Mar 25, 2026Updated 7 months ago
- COMA: Efficient Structure-constrained Molecular Generation using Contractive and Margin losses☆18Oct 31, 2023Updated 2 years ago
- Machine learning experiments for CheckMyBlob☆14Jun 14, 2018Updated 8 years ago
- Going through a setting up a basic cheminformatics pipeline for the target EGFR☆19Apr 1, 2025Updated last year
- Reproducible cleaning and standardization of SMILES-based chemical datasets☆23Apr 15, 2026Updated 6 months ago
- ☆12Dec 10, 2020Updated 5 years ago
- Visualisation and prioritisation of genomic variants from human exome sequencing projects☆13Apr 23, 2019Updated 7 years ago
- Notebook for standardization of actvity data, nonadditivity analysis and its evaluation.☆12Mar 16, 2023Updated 3 years ago
- 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.
- Python client for TeraChem Cloud☆13Jul 16, 2026Updated 3 months ago
- Source code for ICLR 2021 paper: "Molecule Optimization by Explainable Evolution"☆31May 29, 2021Updated 5 years ago
- Mol-CycleGAN - a generative model for molecular optimization☆76Feb 6, 2019Updated 7 years ago
- GNNs for predicting solubility of molecules in organic solvents using PyTorch and DGL☆15Jul 28, 2022Updated 4 years ago
- ☆16Jan 5, 2021Updated 5 years ago
- ☆22Jan 5, 2025Updated last year
- Supporting code for the paper «Generative molecular design in low data regimes»☆65Jun 22, 2021Updated 5 years ago