Efficiently calculate 3D-features for quantitative structure-activity relationship approaches.
☆74Feb 1, 2024Updated 2 years ago
Alternatives and similar repositories for kallisto
Users that are interested in kallisto are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- SubPEx (Sub-Pocket Explorer) is a tool to enhance ensemble (multiple-receptor/relaxed-complex) virtual screening. It uses weighted ensemb…☆18Jun 30, 2025Updated 11 months ago
- Fast calculation of hydrogen-bond strengths and free energy of hydration of small molecules.☆117Dec 5, 2025Updated 6 months ago
- Automated workflow to predict multireference character of molecules in quantum chemistry calculation☆23Nov 3, 2022Updated 3 years ago
- Augmented Memory and Beam Enumeration implementation☆27Jun 9, 2024Updated 2 years ago
- ☆14Jul 24, 2023Updated 2 years ago
- Deploy open-source AI quickly and easily - Special Bonus Offer • AdRunpod Hub is built for open source. One-click deployment and autoscaling endpoints without provisioning your own infrastructure.
- fast functionalisation of molecules☆39Nov 8, 2021Updated 4 years ago
- BitBIRCH clustering algorithm☆129Oct 21, 2025Updated 7 months ago
- ☆11Sep 2, 2024Updated last year
- ☆39Jun 10, 2023Updated 3 years ago
- ☆15Jun 1, 2026Updated 2 weeks ago
- A new python package to visualize molecules in dots hover☆13Feb 15, 2024Updated 2 years ago
- Code and datasets from the publication https://doi.org/10.1186/s13321-023-00787-9☆22Apr 21, 2024Updated 2 years ago
- Scoring of shape and ESP similarity with RDKit☆235Aug 19, 2025Updated 9 months ago
- An open-source library for reduced-density matrix-based analysis and computation☆20Apr 2, 2023Updated 3 years ago
- Open source password manager - Proton Pass • AdSecurely store, share, and autofill your credentials with Proton Pass, the end-to-end encrypted password manager trusted by millions.
- ☆14May 15, 2024Updated 2 years ago
- A Python package for calculating molecular features☆231May 18, 2026Updated last month
- (inactive) A web application client for chemical data analysis and visualization.☆18Jun 22, 2022Updated 3 years ago
- Fully automated high-throughput MD pipeline☆97Mar 11, 2026Updated 3 months ago
- Given an RDKit molecule that does not sanitise, correct it until it does☆44Apr 5, 2024Updated 2 years ago
- Quantum Chemistry Laboratory package☆20Jun 22, 2022Updated 3 years ago
- iPBSA minimizes docked receptor-ligand conformations in implicit solvent and calculates the binding free energy with MM/PB(GB)SA methods.…☆13Oct 10, 2023Updated 2 years ago
- active learning for accelerated high-throughput virtual screening☆208Jun 15, 2024Updated 2 years ago
- Synthesis generative model☆47Apr 24, 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.
- ☆22Jan 25, 2023Updated 3 years ago
- This jupyter notebook let's you convert sdf to pdb or SMILES to pdbqt file formats for a batch of compounds to perform cheminformatics an…☆12Nov 22, 2023Updated 2 years ago
- ☆34Apr 28, 2026Updated last month
- ChemCharts is a module that allows you to plot chemical space in various figure types☆17Sep 24, 2023Updated 2 years ago
- ☆20Jun 2, 2026Updated 2 weeks ago
- An Open-Source Molecular Builder and Free Energy Preparation Workflow☆143Nov 10, 2025Updated 7 months ago
- Make better chemistry documentation!☆15Nov 20, 2024Updated last year
- Python API for Pharmer☆12Jun 14, 2019Updated 7 years ago
- Calculate the required k-point density from the input geometry for periodic quantum chemistry calculations☆23Nov 8, 2022Updated 3 years ago
- End-to-end encrypted email - Proton Mail • AdSpecial offer: 40% Off Yearly / 80% Off First Month. All Proton services are open source and independently audited for security.
- Natural-orbital Functional based on PySCF☆11Aug 27, 2024Updated last year
- Program to create tautomers and ionisation states relevant to physiological pH.☆10May 8, 2017Updated 9 years ago
- A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening☆33May 22, 2025Updated last year
- RESP with inter- and intra-molecular constraints in Psi4.☆32May 26, 2023Updated 3 years ago
- Explainer for black box models that predict molecule properties☆352Apr 1, 2026Updated 2 months ago
- End-to-end ML workflow based on the talk I gave in CHE596.☆12Jul 26, 2024Updated last year
- Schrödinger Sketcher☆36Updated this week