This is a pre-production deployment of Warehouse. Changes made here affect the production instance of PyPI (pypi.python.org).
Help us improve Python packaging - Donate today!

chemfp is a set of command-lines tools for generating cheminformatics fingerprints and searching those fingerprints by Tanimoto similarity, as well as a Python library which can be used to build new tools. These algorithms are designed for the dense, 100-10,000 bit fingerprints which occur in small-molecule/pharmaceutical chemisty. The Tanimoto search algorithms are implemented in C for performance and support both threshold and k-nearest searches. Fingerprint generation can be done either by extracting existing fingerprint data from an SD file or by using an existing chemistry toolkit. chemfp supports the Python libraries from Open Babel, OpenEye, and RDKit toolkits.

Project Description
chemfp 1.1p1

A Python library and set of tools for working with cheminformatics
fingerprint data. For more information, see http://chemfp.com/ .

Copyright under "the MIT license." See COPYING for details.

See THANKS for the people who have contributed in some fashion. (If
I've left your name out or didn't credit you correctly, let me know.)

Install in the normal Python way:

python setup.py install

You may need a 'sudo' or be root, depending on your system.

If you get a message like:
unrecognized command line option "-fopenmp"
then your compiler does not understand OpenMP. To compile without
OpenMP append "--without-openmp" to the setup.py line.

If you get a message like:

cc1: error: invalid option ssse3
-or-
cc1: error: unrecognized command line option "-mssse3"

then your compiler does not understand the SSSE3 intrinsics. To
compile without the SSSE3 intrinsics, append "--without-ssse3" to
the setup.py line.

For example, to compile in a Mac with gcc-4.0 using sudo:

sudo python setup.py install --without-openmp --without-ssse3


Note: chemfp requires a C compiler to build the _chemfp extension. If
you use Visual Studio for Microsoft Window then you will either need
the 2008 version or you will have to patch your version of Python to
handle 2010 or newer. See http://bugs.python.org/issue13210 .


Documentation? Certainly! Go to:

https://chemfp.readthedocs.org/en/latest/

or use '--help' on any of the command-line programs:

rdkit2fps --help
ob2fps --help
oe2fps --help
sdf2fps --help
simsearch --help

or (for parts of the public API), look at the doc strings

import chemfp
help(chemfp)

There are many tests. To run them:

cd tests
python unit2 discover
Release History

Release History

This version
History Node

1.1p1

History Node

1.0

Download Files

Download Files

Download the file for your platform. If you're not sure which to choose, learn more about installing packages.

File Name & Checksum SHA256 Checksum Help Version File Type Upload Date
chemfp-1.1p1.tar.gz (402.9 kB) Copy SHA256 Checksum SHA256 Source Feb 21, 2013

Supported By

WebFaction WebFaction Technical Writing Elastic Elastic Search Pingdom Pingdom Monitoring Dyn Dyn DNS Sentry Sentry Error Logging CloudAMQP CloudAMQP RabbitMQ Heroku Heroku PaaS Kabu Creative Kabu Creative UX & Design Fastly Fastly CDN DigiCert DigiCert EV Certificate Rackspace Rackspace Cloud Servers DreamHost DreamHost Log Hosting