Tools to automatically convert and proccess cdx and cdxml files in python
☆62Jun 3, 2024Updated 2 years ago
Alternatives and similar repositories for pycdxml
Users that are interested in pycdxml are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Generate images of molecules and their properties for use in presentations and reports☆44Jul 21, 2022Updated 4 years ago
- ☆60Jul 31, 2024Updated 2 years ago
- ☆10Jul 30, 2024Updated 2 years ago
- Jupyter Notebook Tutorials for Creating Chemical Space Networks☆39Dec 27, 2023Updated 2 years ago
- Extraction and re-use(ability) of chemical information from common scientific documents containing ChemDraw files☆25Jul 15, 2021Updated 5 years ago
- 1-Click AI Models by DigitalOcean Gradient • AdDeploy popular AI models on DigitalOcean Gradient GPU virtual machines with just a single click. Zero configuration with optimized deployments.
- Command line and webapp for retrosynthetic disconnections, molecular complexity and synthetic accessibility metrics☆19Aug 14, 2024Updated 2 years ago
- ☆57May 20, 2025Updated last year
- PDB-CAT aims to automatically categorize the mmCIF PDB structures based on the type of interaction between atoms in the protein and the l…☆16Jan 21, 2026Updated 8 months ago
- Matcher is a tool for understanding how chemical structure optimization problems have been solved. Matcher enables deep control over sear…☆71Sep 11, 2026Updated 2 weeks ago
- ☆27May 15, 2019Updated 7 years ago
- Conformer multi-instance machine Learning☆61Sep 29, 2025Updated 11 months ago
- ☆39Jun 17, 2026Updated 3 months ago
- docking visualization with py3dmol and streamlit☆25Mar 15, 2021Updated 5 years ago
- Simple RDKit molecule editor GUI using PySide☆180May 3, 2026Updated 4 months 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.
- Scoring of shape and ESP similarity with RDKit☆239Aug 19, 2025Updated last year
- ☆18Feb 13, 2023Updated 3 years ago
- Coloring molecules with explainable artificial intelligence☆16Feb 8, 2021Updated 5 years ago
- Code used to mine surfaces.☆36Feb 23, 2025Updated last year
- eMolFrag is a molecular fragmentation tool based on BRICS algorithm written in Python.☆51Sep 3, 2020Updated 6 years ago
- RDKit related blog posts, notebooks, and data.☆159Aug 25, 2026Updated last month
- A package to identify matched molecular pairs and use them to predict property changes.☆24Apr 30, 2024Updated 2 years ago
- Deep Binding Structure RMSD Prediction☆23Mar 19, 2021Updated 5 years ago
- Schrödinger Sketcher☆42Updated this 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.
- ☆35Sep 18, 2026Updated last week
- The Chemical Data Processing Toolkit☆126Updated this week
- An Open-Source Molecular Builder and Free Energy Preparation Workflow☆144Nov 10, 2025Updated 10 months ago
- ☆40Feb 20, 2026Updated 7 months ago
- ☆16Sep 27, 2024Updated 2 years ago
- Simple Python interface to OPSIN: Open Parser for Systematic IUPAC nomenclature☆83Sep 18, 2026Updated last week
- RJT-RL: De novo molecular design using a Reversible Junction Tree and Reinforcement Learning☆24Aug 22, 2022Updated 4 years ago
- Language models for drug discovery using torchrl☆121Updated this week
- 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
- Proton VPN Special Offer - Get 70% off • AdSpecial partner offer. Trusted by over 100 million users worldwide. Tested, Approved and Recommended by Experts.
- An SQLite extension for chemoinformatics applications.☆64Oct 17, 2025Updated 11 months ago
- ☆68Mar 11, 2023Updated 3 years ago
- KDS software for Kinase Drug Selectivity☆10Jun 22, 2026Updated 3 months ago
- A quantitative benchmark and analysis of molecular large language models.☆20Jun 3, 2025Updated last year
- Automatic Fragment Linking with Deep Conditional Transformer Neural Networks☆55Feb 27, 2022Updated 4 years ago
- When you face some problem in drug discovery, just delete☆13Aug 3, 2024Updated 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