Rdkit: Open-source cheminformatics. A collection of cheminformatics and machine-learning software written in C++ and Python. NOTE: the RDKit source code and downloads are now in github: https://github.com/rdkit/rdkit. The core algorithms and data structures are written in C++. Wrappers are provided to use the toolkit from either Python or Java. Additionally, the RDKit distribution includes a PostgreSQL-based cartridge that allows molecules to be stored in relational database and retrieved via substructure and similarity searches.
Keywords for this software
References in zbMATH (referenced in 5 articles )
Showing results 1 to 5 of 5.
- Meng Liu, Youzhi Luo, Limei Wang, Yaochen Xie, Hao Yuan, Shurui Gui, Zhao Xu, Haiyang Yu, Jingtun Zhang, Yi Liu, Keqiang Yan, Bora Oztekin, Haoran Liu, Xuan Zhang, Cong Fu, Shuiwang Ji: DIG: A Turnkey Library for Diving into Graph Deep Learning Research (2021) arXiv
- Andrea Mauri: alvaDesc: A Tool to Calculate and Analyze Molecular Descriptors and Fingerprints (2020) not zbMATH
- Cerruela García, Gonzalo; García-Pedrajas, Nicolás; Luque Ruiz, Irene; Gómez-Nieto, Miguel Ángel: An ensemble approach for in silico prediction of Ames mutagenicity (2018)
- Zois Boukouvalas, Daniel C. Elton, Peter W. Chung, Mark D. Fuge: Independent Vector Analysis for Data Fusion Prior to Molecular Property Prediction with Machine Learning (2018) arXiv
- Michael E. Fortunato, Coray M. Colina: pysimm: A python package for simulation of molecular systems (2017) not zbMATH