Andrew Dalke

mmpdb: An Open-Source Matched Molecular Pair Platform for Large Multiproperty Data Sets

Jérôme Hert, Christian Kramer, Andrew Dalke, 2018, J. Chem. Inf. Model..

A visual computing environment for very large scale biomolecular modeling

Vladimir Pavlovic, Klaus Schulten, Thomas S. Huang, 1997, Proceedings IEEE International Conference on Application-Specific Systems, Architectures and Processors.

FMCS: a novel algorithm for the multiple MCS problem

Janna Hastings, Andrew Dalke, Janna Hastings, 2013, Journal of Cheminformatics.

Parsers for SMILES and SMARTS

Andrew Dalke, 2008, Chemistry Central Journal.

chemfp - fast and portable fingerprint formats and tools

Andrew Dalke, 2011, J. Cheminformatics.

The FPS fingerprint format and chemfp toolkit

Andrew Dalke, A. Dalke, 2013, Journal of Cheminformatics.

Biopython: freely available Python tools for computational molecular biology and bioinformatics

Bartek Wilczynski, Thomas Hamelryck, Jeffrey T. Chang, 2009, Bioinform..

NAMD: a Parallel, Object-Oriented Molecular Dynamics Program

Laxmikant V. Kalé, Klaus Schulten, Robert D. Skeel, 1996, Int. J. High Perform. Comput. Appl..

MDScope - a visual computing environment for structural biology

Laxmikant V. Kale, Klaus Schulten, Mark E. Nelson, 1995 .

Correction to: The chemfp project

Andrew Dalke, 2020, Journal of Cheminformatics.