Package: wnpp Owner: Andrius Merkys <mer...@debian.org> Severity: wishlist
* Package name : libchemistry-opensmiles-perl Version : 0.2.1 Upstream Author : Andrius Merkys <mer...@cpan.org> * URL : https://metacpan.org/release/Chemistry-OpenSMILES * License : BSD-3-Clause Programming Lang: Perl Description : OpenSMILES format reader Chemistry::OpenSMILES provides support for SMILES chemical identifiers conforming to OpenSMILES v1.0 specification. Chemistry::OpenSMILES::Parser reads in SMILES strings and returns them parsed to arrays of Graph::Undirected objects. Each atom is represented by a hash. The parser does not have any chemical inference heuristics, thus it plainly returns properties which it gets from the SMILES descriptor. That means numbers of implicit hydrogens and standard aromaticity representation are left for the user to derive. Disclaimer: I am one of the upstream developers. This package is a dependency of smiles-scripts (ITP #969375), as well as upcoming releases of cod-tools. Remark: This package is to be maintained with Debian Perl Group at https://salsa.debian.org/perl-team/modules/packages/libchemistry-opensmiles-perl
