Substructure

JOELib/JOELib2 is a cheminformatics library which supports SMARTS substructure search, descriptor calculation, processing/filtering pipes, conversion of file formats, 100% pure Java, and interfaces to external programs (e.g. Ghemical) are available. Platforms: *nix

This submission contains an implementation of the modal substructuring approach described in Chapter 9 of Ginsberg, d-deDUMechanical and Structural Vibrations,d-deDt Wiley, 2001. The well known Craig-Bampton component mode synthesis method is a special case of the approach implemented here. The... Platforms: Matlab

ChemDBsoft is chemical database software for management of databases of any size. Includes: free structure drawer, simple data views, searches by structure and substructure, multiple database searches, SDF import/export, duplicate removal, database comparison, chemical web server. Calculation and... Platforms: Windows

GraphViz::Data::Structure can visualise data structures. SYNOPSIS use GraphViz::Data::Structure; my $gvds = GraphViz:Data::Structure->new($data_structure); print $gvds->graph()->as_png; This module makes it easy to visualise data structures, even recursive or circular ones. It is... Platforms: *nix

Ace::Object is a Perl module to manipulate Ace Data Objects. SYNOPSIS # open database connection and get an object use Ace; $db = Ace->connect(-host => beta.crbm.cnrs-mop.fr, -port => 20000100); $sequence = $db->fetch(Sequence => D12345); # Inspect the object $r =... Platforms: *nix

Tk_CreateItemType is a Perl module that define new kind of canvas item. SYNOPSIS #include Tk_CreateItemType(typePtr) Tk_ItemType * Tk_GetItemTypes() ARGUMENTS Tk_ItemType *typePtr (in) Structure that defines the new type of canvas item. INTRODUCTION Tk_CreateItemType is... Platforms: *nix

AMBIT offers chemoinformatics functionality via REST web services and desktop applications. Chemical compounds and data storage in MySQL database; substructure, similarity and other queries, descriptor calculation and predictive models building. Platforms: Windows, Mac, Linux

CDL provides a generic C++ framework to write algorithms for the calculation of molecular descriptors. CDL provides efficient substructure search, fingerprints and pharmacophore algorithms, and many more for the calculation molecular descriptors. Platforms: Windows, Mac, Linux

chemicalInventory is a chemical intelligent tool for managing chemical inventories.Main features: Find chemicals via substructure or text searches. Manage container and shelf locations, check containers in and out or transfer containers between users. Platforms: Windows, Mac, Linux

A collection of cheminformatics and machine-learning software written in C++ and Python. The core algorithms and data structures are written in C++. Wrappers are provided to use the toolkit from either Python or Java. Additionally, the RDKit distribution includes a PostgreSQL-based cartridge... Platforms: Windows, Mac, BSD, Linux

Based on checking the number of rows in every field and subfield with a complex structured array and indexingonly those elements that size- match the number of rows in the index array.SIZE MATCH/ INDEX OPERATION APPLIES TO ALL SUB-FIELDS WITHIN THE STRUCTURED ARRAY INCLUDING ANY SUB-STRUCTURE... Platforms: Matlab