| Miscellaneous |
| Version lineage of this tool (guids ordered most recent to oldest) |
| toolshed.g2.bx.psu.edu/repos/bgruening/chemfp/ctb_chemfp_mol2fps/1.6 |
| toolshed.g2.bx.psu.edu/repos/bgruening/chemfp/ctb_chemfp_mol2fps/0.2.0 (this tool) |
| ctb_chemfp_mol2fps |
| Requirements (dependencies defined in the <requirements> tag set) |
| name | version | type |
| chemfp | 1.1p1 | package |
| rdkit | 2012_12_1 | package |
| openbabel | 2.3.2 | package |
| Functional tests |
| name | inputs | outputs | required files |
| Test-1 |
infile: CID_2244.sdf |
outfile: CID_2244_FP2.fps |
CID_2244.sdf CID_2244_FP2.fps |
| Test-2 |
infile: CID_2244.smi |
outfile: CID_2244_FP2.fps |
CID_2244.smi CID_2244_FP2.fps |
| Test-3 |
infile: CID_2244.sdf |
outfile: CID_2244_FP3.fps |
CID_2244.sdf CID_2244_FP3.fps |
| Test-4 |
infile: CID_2244.smi |
outfile: CID_2244_FP3.fps |
CID_2244.smi CID_2244_FP3.fps |
| Test-5 |
infile: CID_2244.sdf |
outfile: CID_2244_FP4.fps |
CID_2244.sdf CID_2244_FP4.fps |
| Test-6 |
infile: CID_2244.smi |
outfile: CID_2244_FP4.fps |
CID_2244.smi CID_2244_FP4.fps |
| Test-7 |
infile: CID_2244.sdf |
outfile: CID_2244_MACCS.fps |
CID_2244.sdf CID_2244_MACCS.fps |
| Test-8 |
infile: CID_2244.smi |
outfile: CID_2244_MACCS.fps |
CID_2244.smi CID_2244_MACCS.fps |