ChemCharts is a module that allows you to plot chemical space in various figure types
☆17Sep 24, 2023Updated 3 years ago
Alternatives and similar repositories for ChemCharts
Users that are interested in ChemCharts are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- A package to identify matched molecular pairs and use them to predict property changes.☆24Apr 30, 2024Updated 2 years ago
- ☆24Jun 23, 2021Updated 5 years ago
- Absolute solvation free energy calculations with OpenFF and OpenMM☆34Dec 1, 2024Updated last year
- Alignment-free 3D molecular shape descriptors based on spectral and diffusion geometry. Provides tools for computing Laplace-Beltrami spe…☆12Jan 21, 2019Updated 7 years ago
- core data models of the Open Free Energy ecosystem☆45Updated this week
- 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.
- ☆10Sep 25, 2019Updated 7 years ago
- Code to analyze SAR datasets for Nonadditivity☆20Aug 8, 2021Updated 5 years ago
- Notebook for standardization of actvity data, nonadditivity analysis and its evaluation.☆12Mar 16, 2023Updated 3 years ago
- A comprehensive toolkit for predicting free energies☆62Jan 10, 2025Updated last year
- Exploratory work on free energy calculations with GROMACS using "separated topologies" approach (Rocklin et al., 2013).☆29Dec 4, 2024Updated last year
- ☆40Feb 20, 2026Updated 7 months ago
- Materials from the (virtual) 2021 RDKit UGM☆38Oct 22, 2021Updated 4 years ago
- Augmented Memory and Beam Enumeration implementation☆27Jun 9, 2024Updated 2 years ago
- a high-throughput alchemical free energy execution system for use with HPC, cloud, bare metal, and Folding@Home☆36Sep 30, 2026Updated last week
- Managed Database hosting by DigitalOcean • AdPostgreSQL, MySQL, MongoDB, Kafka, Valkey, and OpenSearch available. Automatically scale up storage and focus on building your apps.
- Synthetic Bayesian Classification☆49Jan 18, 2021Updated 5 years ago
- Twitter retrosynthesis bot☆13Jul 10, 2022Updated 4 years ago
- ☆13Nov 26, 2024Updated last year
- add-on to plotly which show molecule images on mouseover!☆265Sep 18, 2026Updated 3 weeks ago
- Python-based GUI to collect Feedback of Chemist in Molecules☆54Oct 15, 2024Updated last year
- MDplot: Visualise Molecular Dynamics☆32Mar 23, 2022Updated 4 years ago
- A web-based novel drug design platform for up-to-date bioisosteric replacement☆30May 13, 2026Updated 4 months ago
- Thompson Sampling☆82May 7, 2025Updated last year
- This code allows is for diversity picking across multiple different, and potentially overlapping chemical compound classes, while at the …☆12Oct 30, 2020Updated 5 years ago
- GPU virtual machines on DigitalOcean Gradient AI • AdGet to production fast with high-performance AMD and NVIDIA GPUs you can spin up in seconds. The definition of operational simplicity.
- Dockerized Version of the DiffDock model from MIT☆13May 22, 2023Updated 3 years ago
- ☆13Oct 6, 2024Updated 2 years ago
- Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.☆86Updated this week
- ☆17Feb 8, 2024Updated 2 years ago
- Computer-aided synthesis planning☆61Sep 16, 2026Updated 3 weeks ago
- Two algorithms to fragment molecules into specified molecular subunits (e.g. functional groups)☆35Feb 15, 2022Updated 4 years ago
- Extracting medicinal chemistry intuition via preference machine learning☆123Aug 19, 2026Updated last month
- Retrosynthetic Accessibility (RA) score learned from computer aided synthesis planning☆100Aug 25, 2021Updated 5 years ago
- DeepDelta is a pairwise deep learning approach based on Chemprop that processes two molecules simultaneously and learns to predict proper…☆52Mar 11, 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.
- Code used to mine surfaces.☆36Feb 23, 2025Updated last year
- Energy minimization post-processing used in PoseBusters☆14Apr 4, 2025Updated last year
- A command line application to launch molecular dynamics simulations with OpenMM☆41Apr 7, 2022Updated 4 years ago
- SpaceHASTEN: A structure-based virtual screening tool for non-enumerated virtual chemical libraries☆18Feb 12, 2026Updated 7 months ago
- The code was developed for training diverse ML and DL models to predict PROTACs degradation. Data cleaning for two public datasets, PROTA…☆17Oct 31, 2023Updated 2 years ago
- Explain a SMARTS using SmartsView (K. Schomburg and M. Rarey)☆18Oct 4, 2021Updated 5 years ago
- Updated version of Silicos-it's shape-based alignment tool☆49Sep 27, 2025Updated last year