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.
journal_name
J Chem Inf Modeljournal_title
Journal of chemical information and modelingauthors
Riccardi D,Parks JM,Johs A,Smith JCdoi
10.1021/ci500359esubject
Has Abstractpub_date
2015-04-27 00:00:00pages
721-6issue
4eissn
1549-9596issn
1549-960Xjournal_volume
55pub_type
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journal_title：Journal of chemical information and modeling
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journal_title：Journal of chemical information and modeling
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更新日期：2005-07-01 00:00:00
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journal_title：Journal of chemical information and modeling
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journal_title：Journal of chemical information and modeling
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更新日期：2010-04-26 00:00:00
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更新日期：2020-04-27 00:00:00
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journal_title：Journal of chemical information and modeling
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doi：10.1021/ci300435j
更新日期：2013-08-26 00:00:00
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journal_title：Journal of chemical information and modeling
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doi：10.1021/acs.jcim.9b00154
更新日期：2019-05-28 00:00:00
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更新日期：2012-02-27 00:00:00
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更新日期：2008-03-01 00:00:00
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更新日期：2012-08-27 00:00:00
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