| Miscellaneous |
| Version lineage of this tool (guids ordered most recent to oldest) |
| toolshed.g2.bx.psu.edu/repos/bgruening/padel/padel/2.21 (this tool) |
| padel |
| Requirements (dependencies defined in the <requirements> tag set) |
| name | version | type |
| padel | 2.21 | package |
| Additional information about this tool |
ln -s '$input' ./molecule.${input.ext} &&
padel
$coordinate2d
$detectaromaticity
$removesalt
$standardizenitro
$convert3d
$retain3d
$coordinate3d
$fingerprint
-retainorder true
-file ./out.csv
-maxruntime 600000
-dir ./molecule.${input.ext}
&&
cat ./out.csv | tr "," "\\t" > '$descriptor'
| Functional tests |
| name | inputs | outputs | required files |
| Test-1 |
input: test.sdf detectaromaticity: True removesalt: True standardizenitro: True convert3d: False coordinate2d: True retain3d: False coordinate3d: False fingerprint: False |
name: value |
test.sdf value |
| Test-2 |
input: test.sdf detectaromaticity: True removesalt: True standardizenitro: True convert3d: False coordinate2d: True retain3d: False coordinate3d: False fingerprint: True |
name: value |
test.sdf value |
| Test-3 |
input: test.sdf detectaromaticity: False removesalt: True standardizenitro: True convert3d: False coordinate2d: True retain3d: False coordinate3d: False fingerprint: True |
name: value |
test.sdf value |