An overview of the MolGears¶

What is it?¶

This is a opensorce framework/database/toolkit based on a TurboGears web framework and RDKit open source toolkit for cheminformatics:

programed in Python2.7 language

BSD license

source code on Github (https://github.com/admed/molgears)

Software Dependencies/Third-party software component¶

RDKiT (http://www.rdkit.org)

TurboGears (http://turbogears.org/)

Postgresql Database (http://www.postgresql.org/)

RDKit database cartridge for postgresql (http://www.rdkit.org/docs/Cartridge.html)

Genshi (http://genshi.edgewall.org/)

JSME editor (http://peter-ertl.com/jsme/)

Python based libraries:

SQLAlchemy (http://www.sqlalchemy.org/)

razi (http://razi.readthedocs.org/en/latest/index.html)

Numpy (http://www.numpy.org/)

Scipy (http://www.scipy.org/)

Matplotlib (http://matplotlib.org/)

Xlwt & Xlrd (http://www.python-excel.org/)

xhtml2pdf (http://www.xhtml2pdf.com/)

pillow (https://github.com/python-pillow/Pillow)

Design goal¶

Project management tool

Efficient data storage

Sorting, analysis, aggregation and reporting of data

Data visualization

Improved data access

Automation of procedures

Facilitate communication

Features¶

Multi-projects

Adding molecules by drawing or pasting SMILES code

Reading molecules from file (csv, smi, sdf, mol, txt)

Data presenting in sortable columns

Exporting data to file (file formats: xls, pdf, csv, sdf, txt, png)

PAINS (Pan Assay Interference Compounds) filtering (DOI: 10.1021/jm901137j)

History of changes

Compound filtering (by similarity, structure, identity, compound name, creator, adding date etc.)

Stars rating

IC50 determination based on least squares method,

Automatic data processing

Graphs generation

Access managing

Tags

License¶

This work is licensed under the Creative Commons Attribution-ShareAlike 3.0 License. To view a copy of this license, visit http://creativecommons.org/licenses/by-sa/3.0/ or send a letter to Creative Commons, 543 Howard Street, 5th Floor, San Francisco, California, 94105, USA.