HackaMol: An object-oriented modern perl library for molecular hacking on multiple scales

Demian Riccardi, Jerry M. Parks, Alexander Johs, Jeremy C. Smith

Research output: Contribution to journalArticlepeer-review

4 Scopus citations

Abstract

HackaMol is an open source, object-oriented toolkit written in Modern Perl that organizes atoms within molecules and provides chemically intuitive attributes and methods. The library consists of two components: HackaMol, the core that contains classes for storing and manipulating molecular information, and HackaMol::X, the extensions that use the core. The core is well-tested, well-documented, and easy to install across computational platforms. The goal of the extensions is to provide a more flexible space for researchers to develop and share new methods. In this application note, we provide a description of the core classes and two extensions: HackaMol::X::Calculator, an abstract calculator that uses code references to generalize interfaces with external programs, and HackaMol::X::Vina, a structured class that provides an interface with the AutoDock Vina docking program.

Original languageEnglish
Pages (from-to)721-726
Number of pages6
JournalJournal of Chemical Information and Modeling
Volume55
Issue number4
DOIs
StatePublished - Apr 27 2015

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