Subject: Calculation of LogP, logD, pKa and solubility

From: [email-masked]
Date: Fri, 15 Oct 1999 12:39:42 -0700

Hi,

  I am looking for softwares for calculating physical and chemical
  properties of small molecules, including logP, logD, pKa, solubility,
  and etc.  Specifically, I need executable programs that can read
  in, e.g. an SD file of 1 or more molecules, and then write out their
  corresponding calculated properties to an output file.  I need to
  directly access the executable programs from within my own
  programs written in C++/Java without using any user-interface.

  While the ACD Labs in Toronto provides softwares to calculate
  logP, logD, pKa, and etc., it is not apparent whether and how these
  softwares can be accessed directly from a user's own programs.
  ACD softwares are rather expensive, e.g. the logP module is $3,900
  whereas the logD module is $19,900, albeit such modules come
  with a lot bells and whistles that I don't really need.

  Any suggestions?

  Thanks,

  Qiang Zheng
  Sr. Scientist, PhD
  Scios Inc.
  820 West Maude Avenue
  Sunnyvale,  CA 94086
  408-616-8253 (tel)
  408-616-8206 (fax)
  [email-masked]