Computational Toxicology Research Program
Tools and Scripts
This page will be used to offer downloadable programming scripts developed by us and others for manipulating and editing SDF files (More on SDF). In addition, we will offer here links to external sites hosting freely downloadable SDF tools. These tools are designed to be used by persons with some programming experience who have technical SDF development needs. Neither the EPA, nor the DSSTox project gives implicit or explicit guarantees concerning the proper functioning of these scripts, nor are we able to provide further technical assistance or guidance in their use. For scripts posted on external sites, users are encouraged to reference the original authors and contact them directly with questions or problems.
User contributions of programming scripts to this page or links to additional external sites are welcome. Preference will be given to hosting executable files or scripts written in open-source programming languages, such as Perl and Python . Persons wishing to contribute SDF scripts to this page should specify the following information:
author of script,
website or email contact,
program version and operating system used,
brief description of the script function.
Please Contact Us with your ideas or contributions.
Information on this page is provided as a courtesy to the user community. Mention of trade names or commercial products does not constitute endorsement by EPA or recommendation for use. (See additional Disclaimers).
SDF Toolkit is available from the National Cancer Institute (NCI) Structure Browser website. All scripts are freely downloadable and written in Perl . To use the toolkit, a user must install Perl, version 5 or later. Scripts includes functions to:
- read and parse SDF files
- filter or add/remove properties
- read comma separated value (CSV) tables to add a new data field to an SDF
- extract specific records from an SDF
scripts for QA of DSSTox SDF files, including checking the validity of
CAS numbers, checking allowable field entries in standard fields, and
total count checks.