A package to prepare SMILES databases (Protonation, neutralization, tautomers,..)
☆46Oct 12, 2026Updated last week
Alternatives and similar repositories for MolSanitizer
Users that are interested in MolSanitizer are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- PEACE: Protomer Enumerator & Automatic Calculator for Energies☆13Updated this week
- macOS desktop app and Quick Look extension for molecular previews: Mol* 3D, xyzrender SVG, and RDKit grids.☆69Updated this week
- ShEPhERD-2 code: Interaction Profiles as a Universal Language for Generative Molecular Design☆61Sep 16, 2026Updated last month
- Fast, lightweight reaction classification with high granularity☆33Jul 13, 2026Updated 3 months ago
- equivariant NMR prediction☆20Sep 16, 2026Updated last month
- 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.
- Consensus pharmacophore for Drug Design☆15Aug 22, 2025Updated last year
- An introduction to small molecule drug design with practicals☆15Sep 10, 2026Updated last month
- Predicting water moelcule placements on protein surfaces using flow matching conditioned on learned protein structure embeddings.☆16Sep 17, 2026Updated last month
- ☆20Updated this week
- PocketMaster is a flexible and automated tool for analyzing, clustering, and visualizing protein binding sites. It allows you to quickly …☆19Feb 22, 2026Updated 7 months ago
- Mordred port in cpp☆59Aug 26, 2026Updated last month
- A PyQt5-based interactive tool for aligning and visualizing molecular analogs with customizable highlighting, transformations, and high-r…☆13Apr 29, 2026Updated 5 months ago
- Molecular Dynamics on Google Compute Engine, Colab, AWS (Amazon Web Services) and other Cloud Computing services☆26Oct 8, 2026Updated last week
- A Unified 3D Generative Model for Synthesizable Structure-Based Drug Design.☆98Oct 10, 2026Updated last week
- Simple, predictable pricing with DigitalOcean hosting • AdAlways know what you'll pay with monthly caps and flat pricing. Enterprise-grade infrastructure trusted by 600k+ customers.
- A Python tool for creating and downsampling chemical pointclouds.☆14Sep 10, 2026Updated last month
- ☆20Feb 27, 2026Updated 7 months ago
- converting 3d molecular representations to 2d☆14Sep 10, 2026Updated last month
- ☆19May 1, 2026Updated 5 months ago
- All in one Structure-Based Virtual Screening workflow based on the concept of consensus docking.☆70Jul 5, 2026Updated 3 months ago
- Reproducible cleaning and standardization of SMILES-based chemical datasets☆23Apr 15, 2026Updated 6 months ago
- blogpost notebooks☆20Aug 18, 2020Updated 6 years ago
- A cheminformatics package to perform Applicability Domain of molecular fingerprints based in similarity calculation.☆29Feb 8, 2024Updated 2 years ago
- Snippets for common computer-aided drug design tasks☆10Oct 17, 2017Updated 9 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.
- ANNalog package☆28Aug 27, 2026Updated last month
- ☆18Apr 17, 2025Updated last year
- TarPass, a benchmark for target-aware de novo molecular generation.☆16Sep 23, 2026Updated 3 weeks ago
- The Modular and Open-source Implicit Solvation Toolkit (MOIST): smooth, differentiable molecular cavities, efficient PCMs, pressure (GOST…☆25Updated this week
- ☆13Jul 25, 2025Updated last year
- A Multi-Task Generative model for Structure-Based Drug Design☆71Oct 12, 2026Updated last week
- Code associated with "A Deep-Learning View of Chemical Space Designed to Facilitate Drug Discovery"☆24Feb 1, 2022Updated 4 years ago
- MolEnc: a molecular encoder using rdkit and OCaml.☆21May 12, 2026Updated 5 months ago
- Pharmacokinetics database☆51Updated this week
- 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.
- Datasets used in the tox21 challenge☆11Nov 6, 2019Updated 6 years ago
- SBDD Benchmarking☆14Feb 18, 2025Updated last year
- ☆13Dec 29, 2022Updated 3 years ago
- Repository for molar crate and its dependencies☆67Updated this week
- Local-first molecular modeling, WebGPU simulation, and conformer exploration in the browser☆28Sep 25, 2026Updated 3 weeks ago
- Python tool for combining steric maps and buried-volume figures with publication-ready molecular graphics rendering from xyzrender.☆32Jul 22, 2026Updated 2 months ago
- ☆28Jun 2, 2026Updated 4 months ago