diff --git a/chemicaltoolbox/chemfp/.shed.yml b/chemicaltoolbox/chemfp/.shed.yml new file mode 100644 index 0000000000..90aa22c12d --- /dev/null +++ b/chemicaltoolbox/chemfp/.shed.yml @@ -0,0 +1,15 @@ +categories: +- Computational chemistry +description: Chemfp tools for working with cheminformatics fingerprints in the FPS format +long_description: | + Chemfp is a set of command-line tools and a Python library for fingerprint generation + and high-performance similarity search. Chemfp supports the FPS exchange format for fingerprint data, + so if want something beyond the OpenEye, Open Babel and RDKit fingerprints that chemfp + supports then you can write your own FPS files and still use the fast Tanimoto search tool. + It also supports the FPB binary format for fast loading, which is handy fast web server reloads and subsecond command-line searches. + + http://chemfp.com/ +name: chemfp +owner: bgruening +remote_repository_url: https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/chemfp +type: unrestricted diff --git a/chemicaltoolbox/confab/.shed.yml b/chemicaltoolbox/confab/.shed.yml new file mode 100644 index 0000000000..6c032a91f3 --- /dev/null +++ b/chemicaltoolbox/confab/.shed.yml @@ -0,0 +1,9 @@ +categories: +- Computational chemistry +description: Systematic conformation generator +long_description: | + Confab is an open source conformation generator whose goal is the systematic coverage of conformational space. +name: confab +owner: bgruening +remote_repository_url: https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/confab +type: unrestricted diff --git a/chemicaltoolbox/osra/.shed.yml b/chemicaltoolbox/osra/.shed.yml new file mode 100644 index 0000000000..2cb1dfdb4c --- /dev/null +++ b/chemicaltoolbox/osra/.shed.yml @@ -0,0 +1,10 @@ +categories: +- Computational chemistry +description: OSRA - Optical Structure Recognition Application +long_description: | + OSRA is a utility designed to convert graphical representations of chemical structures, + as they appear in journal articles, patent documents, textbooks, trade magazines etc., into SMILES. +name: osra +owner: bgruening +remote_repository_url: https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/osra +type: unrestricted