Δ-QML for medicinal chemistry
☆112May 5, 2025Updated last year
Alternatives and similar repositories for delfta
Users that are interested in delfta are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- ☆15Jul 5, 2022Updated 4 years ago
- fast functionalisation of molecules☆39Nov 8, 2021Updated 4 years ago
- psi4+RDKit☆107May 13, 2025Updated last year
- Paper for release☆11Sep 24, 2021Updated 5 years ago
- ACGCN: Graph Convolutional Networks for Activity Cliff Prediction Between Matched Molecular Pairs (Park et al., 2022)☆20Feb 10, 2023Updated 3 years ago
- AI Agents on DigitalOcean Gradient AI Platform • AdBuild production-ready AI agents using customizable tools or access multiple LLMs through a single endpoint. Create custom knowledge bases or connect external data.
- Open-source tool for synthons-based library design.☆91Jan 8, 2025Updated last year
- Supporting code for doi 10.1021/acs.jcim.0c01344☆23Sep 10, 2022Updated 4 years ago
- ☆88Oct 9, 2025Updated 11 months ago
- Some useful RDKit functions☆240Aug 27, 2026Updated last month
- ☆27May 15, 2019Updated 7 years ago
- AIMNet-NSE model☆48Dec 17, 2023Updated 2 years ago
- Gaussian Approximation Potential Training☆18Jan 22, 2022Updated 4 years ago
- Hückel model + JAX☆14Oct 13, 2022Updated 3 years ago
- Molecular Property Prediction using GP with a SOAP kernel☆22Nov 16, 2020Updated 5 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.
- Differentiable Quantum Chemistry (only Differentiable Density Functional Theory and Hartree Fock at the moment)☆124Mar 13, 2022Updated 4 years ago
- Data and analysis scripts for understanding molecular entropies, including conformer flexibility☆13Mar 29, 2021Updated 5 years ago
- Experiments with expanded ensembles to explore chemical space☆203Oct 28, 2025Updated 10 months ago
- Tree-Invent: A novel molecular generative model constrained with topological tree☆14Jul 26, 2023Updated 3 years ago
- active learning for accelerated high-throughput virtual screening☆213Jun 15, 2024Updated 2 years ago
- Explain a SMARTS using SmartsView (K. Schomburg and M. Rarey)☆18Oct 4, 2021Updated 4 years ago
- ☆29Jul 28, 2023Updated 3 years ago
- Implementation of Shape and Electrostatic similarity metric in deepFMPO.☆48Jan 27, 2022Updated 4 years ago
- Bayesian Illumination is an accelerated generative model for optimization of small molecules.☆19Jun 17, 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.
- ☆18Jul 6, 2023Updated 3 years ago
- Scoring of shape and ESP similarity with RDKit☆239Aug 19, 2025Updated last year
- Molecular Processing Made Easy.☆552Sep 9, 2026Updated 2 weeks ago
- Atoms In Molecules Neural Network Potential☆109Nov 21, 2019Updated 6 years ago
- Source code accompanying the 'Transfer learning with graph neural networks for improved molecular property prediction in the multi-fideli…☆39Jun 28, 2025Updated last year
- ChEMBL Similarity Search☆19Nov 28, 2020Updated 5 years ago
- A script to run structural alerts using the RDKit and ChEMBL☆172Feb 17, 2026Updated 7 months ago
- ☆51Oct 8, 2020Updated 5 years ago
- Supporting models and data to doi 10.1021/acs.jcim.1c01163☆15Oct 11, 2022Updated 3 years ago
- Virtual machines for every use case on DigitalOcean • AdGet dependable uptime with 99.99% SLA, simple security tools, and predictable monthly pricing with DigitalOcean's virtual machines, called Droplets.
- For analysis of calibration, performance, and generalizability of probabilistic models on small molecular datasets. Paper on RSC Digital …☆22May 11, 2023Updated 3 years ago
- A python module for flexible Poisson-Boltzmann based pKa calculations with proton tautomerism☆68Aug 2, 2026Updated last month
- ☆24Jun 23, 2021Updated 5 years ago
- Common molecule fragments for visualization in Avogadro☆17Apr 1, 2026Updated 5 months ago
- ☆126Feb 4, 2026Updated 7 months ago
- Materials from the (virtual) 2021 RDKit UGM☆38Oct 22, 2021Updated 4 years ago
- Quantum Chemistry Web Platform☆75Sep 19, 2026Updated last week