☆37Jun 4, 2024Updated last year
Alternatives and similar repositories for QupKake
Users that are interested in QupKake are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Plugins to enable using custom functional forms in SMIRNOFF based force fields☆11Apr 6, 2026Updated last week
- Optimize classical force field parameters against reference data☆11Updated this week
- Transferable Double Exponential non-bonded potential for condensed phase simulations of small molecules☆25Feb 4, 2026Updated 2 months ago
- Extended conductor-like polarizable continuum solvation model☆24Mar 13, 2025Updated last year
- RESP with inter- and intra-molecular constraints in Psi4.☆32May 26, 2023Updated 2 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.
- an interface to semi-empirical quantum chemistry methods implemented with pytorch☆79Mar 17, 2026Updated 3 weeks ago
- MOPAC wrapper providing the PM6-ML correction☆22Mar 23, 2026Updated 3 weeks ago
- Open-source tool to generate 3D-ready small molecules for virtual screening☆79Nov 18, 2025Updated 4 months ago
- Consensus pharmacophore for Drug Design☆15Aug 22, 2025Updated 7 months ago
- example demonstrating a free energy estimation starting from OFF and OpenMM☆12Oct 21, 2020Updated 5 years ago
- Genetic algorithm to convert 3D-RISM solvent densities to explicit water molecules in binding pockets☆13Dec 19, 2017Updated 8 years ago
- An automated framework for generating optimized partial charges for molecules☆40Apr 6, 2026Updated last week
- Applications using AMBIT and examples how to call AMBIT modules☆15Feb 19, 2022Updated 4 years ago
- The official repository of Uni-pKa☆97Apr 1, 2025Updated last year
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- ☆32Mar 10, 2026Updated last month
- Light-weight tight-binding framework☆193Mar 31, 2026Updated 2 weeks ago
- CREST - A program for the automated exploration of low-energy molecular chemical space.☆307Dec 9, 2025Updated 4 months ago
- Machine Learning model for molecular micro-pKa prediction☆51Sep 28, 2024Updated last year
- Open-source protein-based pharmacophore modeling software☆37Feb 15, 2025Updated last year
- Automated tools for submitting molecules to QCFractal☆27Apr 6, 2026Updated last week
- Code Space of SynLlama☆47Dec 16, 2025Updated 3 months ago
- SpaceHASTEN: A structure-based virtual screening tool for non-enumerated virtual chemical libraries☆18Feb 12, 2026Updated 2 months ago
- libdlfind is a C-API and Python interface to the DL-FIND geometry optimization library☆24Apr 6, 2024Updated 2 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.
- Thompson Sampling☆78May 7, 2025Updated 11 months ago
- ☆104Feb 15, 2024Updated 2 years ago
- ErtlFunctionalGroupsFinder for CDK☆18Dec 18, 2023Updated 2 years ago
- Flexible Artificial Intelligence Docking☆18Aug 27, 2025Updated 7 months ago
- The graph-convolutional neural network for pka prediction☆96Jan 11, 2024Updated 2 years ago
- A tool for the analysis of pathways sampled in molecular dynamics simulations based on Self-Organizing Maps (SOM)☆10Jan 26, 2022Updated 4 years ago
- Data generation and submission scripts for the QCArchive ecosystem.☆36Updated this week
- An open library to work with pharmacophores.☆49Jul 6, 2023Updated 2 years ago
- MolTaut, a tool for the rapid generation of favorable states of drug-like molecules in water☆20Feb 1, 2023Updated 3 years ago
- Wordpress hosting with auto-scaling - Free Trial • AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- Contributed and additional nodes for maize☆21Feb 18, 2026Updated last month
- BitBIRCH clustering algorithm☆127Oct 21, 2025Updated 5 months ago
- Models trained on the SPICE dataset☆10Sep 23, 2022Updated 3 years ago
- All in one Structure-Based Virtual Screening workflow based on the concept of consensus docking.☆53Nov 5, 2025Updated 5 months ago
- ☆23Apr 3, 2026Updated last week
- Equivariant GNN for the prediction of atomic multipoles up to quadrupoles.☆30May 12, 2022Updated 3 years ago
- Datagrok repository for ADMET property evaluation☆29Feb 21, 2025Updated last year