Subject: DLL or Source code for calculate bond order of conjugated pi system

From: Willie Cui <[email-masked]>
Date: Fri, 17 Oct 1997 00:07:33 -0700

Hi all,

We are looking for source code for the calculation of bond order of 
conjugated pi system. We intend to use it as part of a commercial
product. Therefore, compensation includes a moderate cash payment and
royalty stream will be available.

Following is a brief and overly idealistic specification. We will
appreciat any suggestion and reference to any code that related to
this. It does not have to meet all the specifications. 

1. Using one of the following format for the input file in order of 
preference, MDL molfile, PDB file, MacroModel .dat file, or MM3 .inp
file.
2. Automatically identify conjugated pi-system.
3. Compute the bond orders for all the bonds in conjugatged pi-system.
4. Write out the bond order information to a disk file.
5. Reasonably fast. For a molecule of less than 100 non-hydrogen atoms,
it takes less than a second on a Pentium 133Mhz CPU or equivlant.
6. Reasonably accurate.
7. The desired languages are C++, C, or Fortran. 
8. Codes have to be well validated and extensively tested for its
scientific content.
9. well modulized, well commented, with long and meaning variable names.
A well designed class lib. with good objected oriented design will be
most desirable.
10.Code have to be clean and complete.
11. Author has the right to sell this code to us and willing to provide
necessary technical support to our developer.

Thank you all in advance!

-- 
Willie Cui			voice: 201-512-0486
MicroSimulations		fax:   201-512-0489
478 Green Mountain Road		email: [email-masked]
Mahwah, NJ 07430		URL:   http://www.microsimulations.com