ChemAudit helps researchers validate, standardize, and assess the quality of chemical structures before using them in machine learning models or chemical databases. Upload individual molecules or batch process up to 1 million compounds with real-time progress tracking.
☆65Sep 7, 2026Updated last month
Alternatives and similar repositories for ChemAudit
Users that are interested in ChemAudit are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- ☆40Feb 20, 2026Updated 7 months ago
- Molecular Annotation and Recognition for Curating Unravelled Structures☆31Jan 15, 2026Updated 8 months ago
- ☆18Sep 16, 2024Updated 2 years ago
- Cheminformatics package from the Miranda-Quintana group☆23Sep 23, 2026Updated 2 weeks ago
- End-to-end ML workflow based on the talk I gave in CHE596.☆12Jul 26, 2024Updated 2 years ago
- Deploy to Railway using AI coding agents - Free Credits Offer • AdUse Claude Code, Codex, OpenCode, and more. Autonomous software development now has the infrastructure to match with Railway.
- Augmented Memory and Beam Enumeration implementation☆27Jun 9, 2024Updated 2 years ago
- Codebase for SigmaDock: Untwisting Molecular Docking with SE(3) Fragmented Diffusion☆101Apr 7, 2026Updated 6 months ago
- Reproducible cleaning and standardization of SMILES-based chemical datasets☆23Apr 15, 2026Updated 5 months ago
- ⛰️ PrexSyn: Efficient and Programmable Exploration of Synthesizable Chemical Space☆60Updated this week
- ☆62Updated this week
- gpu implementation mopac☆16Updated this week
- Benchmarking compound activity prediction for real-world drug discovery applications☆14May 7, 2024Updated 2 years ago
- In the current repository, I will try to compile the sources of Cheminformatics that can be helpful for anyone that needs them☆32Feb 17, 2025Updated last year
- ☆20Feb 27, 2026Updated 7 months ago
- Deploy to Railway using AI coding agents - Free Credits Offer • AdUse Claude Code, Codex, OpenCode, and more. Autonomous software development now has the infrastructure to match with Railway.
- 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
- ☆15May 17, 2024Updated 2 years ago
- Sample-efficient Generative Molecular Design using Memory Manipulation☆90Jun 17, 2026Updated 3 months ago
- Quantum-mechanical molecular representations☆32Jun 19, 2026Updated 3 months ago
- ☆55Sep 19, 2025Updated last year
- AIMNet2: Fast, accurate and transferable neural network interatomic potential☆18Oct 17, 2024Updated last year
- Predicts small molecule - protein interaction affinities using convolutional representations of distance-dependent interactions with atte…☆19Sep 22, 2025Updated last year
- The code corresponding to Predictive Minisci Late Stage Functionalization with Transfer Learning☆12Nov 20, 2024Updated last year
- Simple Python interface to OPSIN: Open Parser for Systematic IUPAC nomenclature☆83Sep 18, 2026Updated 3 weeks ago
- Managed Database hosting by DigitalOcean • AdPostgreSQL, MySQL, MongoDB, Kafka, Valkey, and OpenSearch available. Automatically scale up storage and focus on building your apps.
- Converts clipboard content to smiles and much more☆65Jun 6, 2024Updated 2 years ago
- NPGPT: Natural Product-Like Compound Generation with GPT-based Chemical Language Models☆15Sep 5, 2025Updated last year
- UQ4DD: Uncertainty Quantification for Drug Discovery☆19Aug 4, 2025Updated last year
- CheMeleon Descriptor-based Foundation Model☆161Sep 24, 2026Updated 2 weeks ago
- The official repository of Uni-pKa☆113Apr 1, 2025Updated last year
- An automated and interoperable manager for computational chemistry workflows.☆21Updated this week
- Main InChI repository☆118Oct 2, 2026Updated last week
- Application for detecting functional groups of a molecules.☆17Jul 17, 2023Updated 3 years ago
- Computer-aided synthesis planning☆61Sep 16, 2026Updated 3 weeks ago
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- Cheminformatics tool that extends the decomposition of molecules into Bemis-Murcko frameworks.☆54Mar 10, 2025Updated last year
- Python toolkit for pre- and post-processing of FMO calculations☆17Updated this week
- A python package for chemical space visualization.☆155Aug 20, 2026Updated last month
- An interactive web-based UI app for REINVENT that enables users to generate input files for running REINVENT calculations.☆21Jun 12, 2025Updated last year
- A script able to extract ligands from pdb structure(s) and remove them from the original structure. The ligands are identified according …☆15Jul 13, 2022Updated 4 years ago
- Open-source tool to generate 3D-ready small molecules for virtual screening☆86Updated this week
- BitBIRCH clustering algorithm☆132Oct 21, 2025Updated 11 months ago