ACD/LogP Batch Click image to magnify  Now Available for Linux

ACD/LogP Batch is a program that allows rapid and automatic calculation of accurate logP (octanol-water partition coefficients) - in most cases to ±0.3 or better - for large sets of compounds presented in an SDfile or ISIS Database format.

ACD/LogP Batch contains the same powerful and fast structure-fragment algorithm as ACD/LogP DB. For more information on the algorithm used to calculate the octanol-water partition coefficient - as well as some interesting comparisons with our competitors - see ACD/LogP DB.

ACD/LogP Batch 

• Processes files such as MDL SDfile (.SDF), SMILES Text File (.TXT), ACD/ChemFolder Database (.CDF), and MDL ISIS/Base (.DB).
• Saves the calculated data to the original file, or to different file in MDL SDfile (.SDF), MDL RDfile (.RDF), Text File (.TXT), or ACD/ChemFolder Database (.CDF) format.
• Calculates logP, BCF, K_oc, PSA (polar surface area), FRB (freely rotatable bonds), number of H-bond donors, MWT, and number of H-bond acceptors.
• Summarizes calculations at the end of the batch job.
• Is robust to interruption, and saves the unfinished job to a separate file upon interference.
• Outputs comments and warnings.

This package is available for Microsoft Windows, SUN, and Linux platforms, and can be run from a Windows command line.

How ACD/LogP Batch works:

I. Input file such as:

1. ACD/ChemFolder database (.CFD)
2. SMILES text file (.TXT)
3. MDL SDfile (.SDF)*
4. ISIS database (.DB)**

*Note: For more detail about this common text data exchange format, please refer to "MDL File Formats" at the MDL Inc. web site.
**Note: ISIS/Base 2.2 must be installed on the same PC. 

II. Set options: Check Lipinski's rules (or "Rule of 5"), calculate polar surface area (PSA) and/or freely rotatable bonds.

III. Choose to report results to .DB, .SDF, .RDF, .CFD, or .TXT files.