A chemoinformatics library, JOELib/JOELib2, is a software written in Java language.
If you're looking for a platform independent computational chemistry package, JOELib/JOELib2 is worth considering. This open source software is implemented in Java and offers a range of features to support molecular modeling and simulation.
One key aspect of JOELib/JOELib2 is its graph based structure, which allows users to modify molecular structures easily. In addition, it contains a number of classes for accessing properties of atoms and bonds. For instance, you can use the software to obtain aromatic flags for atoms and bonds or to determine the hybridization of atoms.
Another useful feature of JOELib/JOELib2 is its 'SMiles ARbitrary Target Specification' (SMARTS) substructure search. This feature allows users to search for substructures in large collections of molecules, which is valuable for identifying potential drug candidates or other useful compounds.
If you need to import or export molecular structures, JOELib/JOELib2 has you covered. The software includes filters for the 'Simplified Molecular Input Line Entry System' (SMILES) as well as support for Chemical Markup Language (CML) and CACTVS's clear text format (CTX). Plus, you can export your work in POVRay format, including aromatic rings.
For users who are interested in molecular descriptor calculation, JOELib/JOELib2 offers a range of classes to support this work. Similarly, there are base classes available for reading and writing molecular file formats.
Finally, JOELib/JOELib2 supports processes and external processes decision filters. One recent update has addressed a bug for non-defined stereochemistry in JOELib2/src/joelib2/molecule/BasicConformerMolecule.java. This bugfix ensures that non-defined stereochemistry will now be retrieved from 2D/3D conformations.
Overall, if you're in need of a robust computational chemistry package that's flexible and easy to use, JOELib/JOELib2 is an excellent choice.
One key aspect of JOELib/JOELib2 is its graph based structure, which allows users to modify molecular structures easily. In addition, it contains a number of classes for accessing properties of atoms and bonds. For instance, you can use the software to obtain aromatic flags for atoms and bonds or to determine the hybridization of atoms.
Another useful feature of JOELib/JOELib2 is its 'SMiles ARbitrary Target Specification' (SMARTS) substructure search. This feature allows users to search for substructures in large collections of molecules, which is valuable for identifying potential drug candidates or other useful compounds.
If you need to import or export molecular structures, JOELib/JOELib2 has you covered. The software includes filters for the 'Simplified Molecular Input Line Entry System' (SMILES) as well as support for Chemical Markup Language (CML) and CACTVS's clear text format (CTX). Plus, you can export your work in POVRay format, including aromatic rings.
For users who are interested in molecular descriptor calculation, JOELib/JOELib2 offers a range of classes to support this work. Similarly, there are base classes available for reading and writing molecular file formats.
Finally, JOELib/JOELib2 supports processes and external processes decision filters. One recent update has addressed a bug for non-defined stereochemistry in JOELib2/src/joelib2/molecule/BasicConformerMolecule.java. This bugfix ensures that non-defined stereochemistry will now be retrieved from 2D/3D conformations.
Overall, if you're in need of a robust computational chemistry package that's flexible and easy to use, JOELib/JOELib2 is an excellent choice.
What's New
Version 2007-03-03: N/A