Repository revision
11:b59c91adeac1

Repository 'openbabel_compound_convert'
hg clone https://toolshed.g2.bx.psu.edu/repos/bgruening/openbabel_compound_convert

Compound conversion tool metadata
Miscellaneous
- interconvert between various chemistry and molecular modeling data files
openbabel_compound_convert
toolshed.g2.bx.psu.edu/repos/bgruening/openbabel_compound_convert/openbabel_compound_convert/2.4.2.2.0
2.4.2.2.0
None
True
Version lineage of this tool (guids ordered most recent to oldest)
toolshed.g2.bx.psu.edu/repos/bgruening/openbabel_compound_convert/openbabel_compound_convert/3.1.1+galaxy0
toolshed.g2.bx.psu.edu/repos/bgruening/openbabel_compound_convert/openbabel_compound_convert/2.4.2.2.0 (this tool)
toolshed.g2.bx.psu.edu/repos/bgruening/openbabel_compound_convert/openbabel_compound_convert/2.4.2.1.0
toolshed.g2.bx.psu.edu/repos/bgruening/openbabel_compound_convert/openbabel_compound_convert/2.4.2.0
toolshed.g2.bx.psu.edu/repos/bgruening/openbabel_compound_convert/openbabel_compound_convert/2.4.1.0
openbabel_compound_convert
Requirements (dependencies defined in the <requirements> tag set)
name version type
openbabel 2.4.1 package
python 3 package
Functional tests
name inputs outputs required files
Test-1 infile: CID_2244.sdf
oformat|oformat_opts_selector: cml
attributes: name
CID_2244.sdf
name
Test-2 infile: CID_2244.sdf
oformat|oformat_opts_selector: fs
attributes: name
CID_2244.sdf
name
Test-3 infile: CID_2244.sdf
oformat|oformat_opts_selector: inchi
attributes: name
CID_2244.sdf
name
Test-4 infile: CID_2244.sdf
oformat|oformat_opts_selector: pdb
attributes: name
CID_2244.sdf
name
Test-5 infile: CID_2244.sdf
oformat|oformat_opts_selector: can
attributes: name
CID_2244.sdf
name
Test-6 infile: CID_2244.sdf
oformat|oformat_opts_selector: sdf
attributes: name
CID_2244.sdf
name
Test-7 infile: 2_mol.smi
oformat|oformat_opts_selector: pdbqt
split: True
2_mol.smi