Universal Structure Conversion Method for Organic Molecules: From Atomic Connectivity to Three-Dimensional Geometry

Efficient Basin-Hopping Sampling of Reaction Intermediates through Molecular Fragmentation and Graph Theory

(2014) Yeonjoon Kim et al.   Journal of Chemical Theory and Computation

Optimization of a Genetic Algorithm for the Functionalization of Fullerenes

(2012) Matthew A. Addicoat et al.   Journal of Chemical Theory and Computation

A rule-based algorithm for automatic bond type perception

(2012) Qian Zhang et al.   Journal of Cheminformatics

Open Babel: An open chemical toolbox

(2011) Noel M O'Boyle et al.   Journal of Cheminformatics

PubChem as a public resource for drug discovery

(2010) Qingliang Li et al.   DRUG DISCOVERY TODAY

970 Million Druglike Small Molecules for Virtual Screening in the Chemical Universe Database GDB-13

(2009) Lorenz C. Blum et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

A robust method for searching the smallest set of smallest rings with a path-included distance matrix

(2009) C. J. Lee et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Pybel: a Python wrapper for the OpenBabel cheminformatics toolkit

(2008) Noel M O'Boyle et al.   Chemistry Central Journal

Covalent radii revisited

(2008) Beatriz Cordero et al.   DALTON TRANSACTIONS