Package: wnpp Severity: wishlist Owner: Debichem Team <debichem-de...@lists.alioth.debian.org>
* Package name : chemfp Version : 1.0 Upstream Author : Andrew Dalke <da...@dalkescientific.com> * URL : http://code.google.com/p/chem-fingerprints/ * License : MIT Programming Lang: C/Python Description : Cheminformatics fingerprints file formats and tools Chem-fingerprints is a set of formats and related tools for the storage, exchange, and search of cheminformatics fingerprint data sets. . It translates fingerprints from the OpenBabel and RDKIT and cheminformatics packages (as well as the proprietary OEChem package) into the binary FPS format. . Besides python modules, it provides the following tools: . * sdf2fps - Extract fingerprint data from SD tags * ob2fps - Use OpenBabel to generate fingerprints from structures * rdkit2fps - Use RDKit to generate fingerprints from structures * oe2fps - Use OEChem/OEGraphSim to generate fingerprints from structures * simsearch - Do threshold or k-nearest neighbor Tanimoto similarity searches between two FPS files -- To UNSUBSCRIBE, email to debian-wnpp-requ...@lists.debian.org with a subject of "unsubscribe". Trouble? Contact listmas...@lists.debian.org Archive: http://lists.debian.org/20120608153943.ga22...@nighthawk.chemicalconnection.dyndns.org
