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PerlMol - Perl Modules for Molecular Chemistry

PerlMol is a collection of Perl modules for chemoinformatics and computational chemistry. It provides objects and methods for representing molecules, atoms, and bonds in Perl; doing substructure matching; and reading and writing files in various formats.

http://www.perlmol.org/

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PerlMol - Perl Modules for Molecular Chemistry | perlmol.org Reviews
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PerlMol is a collection of Perl modules for chemoinformatics and computational chemistry. It provides objects and methods for representing molecules, atoms, and bonds in Perl; doing substructure matching; and reading and writing files in various formats.
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3 molecular
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9 molecular modelling
10 molecular modeling
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PerlMol - Perl Modules for Molecular Chemistry | perlmol.org Reviews

https://perlmol.org

PerlMol is a collection of Perl modules for chemoinformatics and computational chemistry. It provides objects and methods for representing molecules, atoms, and bonds in Perl; doing substructure matching; and reading and writing files in various formats.

INTERNAL PAGES

perlmol.org perlmol.org
1

PerlMol - Reference Manual

http://www.perlmol.org/pod/index.html

PerlMol - Reference Manual. Here is the perldoc documentation for each module, converted to HTML. If you prefer, the whole thing is also available as one big (about 100 pages, 300 KB) PDF file: perlmol.pdf. Please note that this PDF file includes the documentation for the latest version of every module, which is not always the same as the version included in the latest PerlMol bundle. The contents of the latest PerlMol bundle are listed in the PerlMol chapter. PerlMol bundle description and contents.

2

PerlMol - Bugs and Requests

http://www.perlmol.org/bugs.html

PerlMol - Bugs and Requests. Please use SourceForge.net's Tracker to submit bug reports. If you are reporting a bug, please make sure you include the following:. Any and all error messages. Your perl version and platform (the output of. The version of every PerlMol module involved in the problem. The smallest code sample that can reproduce the problem. The smallest input file (if needed) that can reproduce the problem.

3

PerlMol - Download and Installation

http://www.perlmol.org/download.html

PerlMol - Download and Installation. There are three main ways of installing the PerlMol modules:. Automated installation using the CPAN.pm module. Recommended way for UNIX-compatible systems. Manual install of the PerlMol bundle. Alternative way if CPAN.pm is not an option for some reason. PPM package for Windows ActivePerl 5.8. Easiest way of installing under Windows. For developers that know what they are doing and are interested in trying the latest unreleased development versions. Untar it in a temp...

4

PerlMol - Chemistry::Tutorial - PerlMol Quick Tutorial

http://www.perlmol.org/pod/Chemistry/Tutorial.html

Chemistry: Tutorial - PerlMol Quick Tutorial. The modules in the PerlMol toolkit are designed to simplify the handling of molecules from Perl programs in a general and extensible way. These modules are object-oriented; however, this tries to assume little or no knowledge of object-oriented programming in Perl. For a general introduction about how to use object-oriented modules, see HTML: Tree: AboutObjects. How to read a molecule from a file. The following code will read a PDB file:. Object. An object.

5

PerlMol - Mailing Lists

http://www.perlmol.org/lists.html

PerlMol - Mailing Lists. Since the project is just starting and there's not a lot of traffic, there is only one mailing list:. If the traffic increases, the list may be split into a developers list, a users lists, and maybe an anouncements list.

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danieljamesscott.org danieljamesscott.org

Software Contributions - Daniel James Scott

http://danieljamesscott.org/software-contributions.html

Software development, DevOps. Perl module for converting a database from Oracle to PostgreSQL. Various fixes for edge cases and specific schema details. Perl module for storing and manipulating objects representing chemical molecules. Contributed a patch to allow ionic compounds with non-integer atomic ratios. Nagios plugin for monitoring AFS servers. Patched for compatibility with Fedora/RedHat servers. Disabling a mod security rule for a specific http argument. ITerm2 settings to emulate linux terminals.

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Efficient Bits: September 2013

http://efficientbits.blogspot.com/2013_09_01_archive.html

Thursday, 19 September 2013. SMILES Implicit Valence of Aromatic Atoms. The last couple of months I've been reworking the Chemistry Development Kit (CDK). Handling of Simplified molecular-input line-entry system (SMILES). In this process there has been a couple of discoveries which may be interesting to share. Something previously not provided by the CDK was correct handling of implicit valence. Both the Daylight Theory Manual. We can omit hydrogens counts and just write ' C=CC. One could speculate we ha...

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PerlMol - Perl Modules for Molecular Chemistry

PerlMol - Perl Modules for Molecular Chemistry. Updated distributions: Chemistry-Mol-0.37, Chemistry-Pattern-0.27, Chemistry-Ring-0.20, Chemistry-Canonicalize-0.11, Chemistry-Bond-Find-0.23 Chemistry-File-MDLMol-0.21, Chemistry-File-PDB-0.23, Chemistry-File-SMILES-0.46,. The current status could be called "alpha", because there are still many missing or untested features, but there is enough for being useful for some real work. The Feature list. The following CPAN distributions have been released:.

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