| Key | Value |
|---|---|
| FileSize | 126012 |
| MD5 | 48DAAEA8DED09961097FE38D235BC043 |
| PackageDescription | Chemical toolbox utilities (cli) Open Babel is a chemical toolbox designed to speak the many languages of chemical data. It allows one to search, convert, analyze, or store data from molecular modeling, chemistry, solid-state materials, biochemistry, or related areas. Features include: . * Hydrogen addition and deletion * Support for Molecular Mechanics * Support for SMARTS molecular matching syntax * Automatic feature perception (rings, bonds, hybridization, aromaticity) * Flexible atom typer and perception of multiple bonds from atomic coordinates * Gasteiger-Marsili partial charge calculation . File formats Open Babel supports include PDB, XYZ, CIF, CML, SMILES, MDL Molfile, ChemDraw, Gaussian, GAMESS, MOPAC and MPQC. . This package includes the following utilities: * babel: Convert between various chemical file formats * obenergy: Calculate the energy for a molecule * obminimize: Optimize the geometry, minimize the energy for a molecule * obgrep: Molecular search program using SMARTS pattern * obgen: Generate 3D coordinates for a molecule * obprop: Print standard molecular properties * obfit: Superimpose two molecules based on a pattern * obrotamer: Generate conformer/rotamer coordinates * obconformer: Generate low-energy conformers * obchiral: Print molecular chirality information * obrotate: Rotate dihedral angle of molecules in batch mode * obprobe: Create electrostatic probe grid |
| PackageMaintainer | Debichem Team <debichem-devel@lists.alioth.debian.org> |
| PackageName | openbabel |
| PackageSection | science |
| PackageVersion | 2.4.1+dfsg-3 |
| SHA-1 | DA8A9E2521956A2BC1D29DAF88FBB9F11D2DF846 |
| SHA-256 | B8C617E40B824BD2C396B44A7A1A4DEEE57330F403FABC48BC74A122D4AD122F |
| hashlookup:children-total | 45 |
| hashlookup:trust | 50 |
The searched file hash includes 45 children files known and seen by metalookup. A sample is included below:
| Key | Value |
|---|---|
| CRC32 | 79F0EE23 |
| FileName | ./usr/share/man/man1/babel.1.gz |
| FileSize | 3694 |
| MD5 | 0F03EEB2A2D7493B119F12E4F1C7083B |
| OpSystemCode | 362 |
| ProductCode | 181156 |
| SHA-1 | 154290B1891EF2463CB27BAED0C4F9244FAA22EB |
| SHA-256 | 8233E26437D3A7E513AA66C5773350587ADDC55937B898165D880D280E89CDFC |
| SSDEEP | 96:21Bcf+ITZpzYiPgk4w1OXGN00x9t8RqHyCqqvTWA:21BcmIlxvwWNr8MHxWA |
| SpecialCode | |
| TLSH | T1FC716D35E16CAEB02F88A34CAB0F2C0DAD36C080605777EF9984179F5D1CB484676926 |
| db | nsrl_modern_rds |
| insert-timestamp | 1646985968.228033 |
| source | NSRL |
| Key | Value |
|---|---|
| FileName | ./usr/bin/obrotate |
| FileSize | 68128 |
| MD5 | 1A46C8F573EECD149013DF6336E45809 |
| SHA-1 | 1C64CD2B3244F3A26C496F82BE83BC0371A95905 |
| SHA-256 | 40B942A3021D96D4698F6F0992987CE75BC8D35088D76A3779C1B9CFC24E25E9 |
| SSDEEP | 384:yvOcWu1XWeCJZfPi2d/BOXhzgnsLQCMY:Bq45/BOKs0 |
| TLSH | T1D2637623776EAB2ECF41AA3552FF567033723D0B036246079614D3262ED6B6C8F26947 |
| Key | Value |
|---|---|
| FileName | ./usr/bin/obgrep |
| FileSize | 67840 |
| MD5 | 3B6B046A3CD98CEC7302747818541AEE |
| SHA-1 | 2389291951DB5CD0467AB641B38E872438546FDE |
| SHA-256 | 3693F357CF26F79F57762E2F55D1008F85C0DF9B4C745B951B51641368EB7ED2 |
| SSDEEP | 96:Ns9phB+BIxSXgD/h+8M5BaRyWPE/QGXc3APSjEa9Jjr:NszwSxSXoZbM5fWPE/swPS |
| TLSH | T1FD631003775AAA7FCA989B3591DF533473B27E4D435783036A00A2362FD7B289E26541 |
| Key | Value |
|---|---|
| FileName | ./usr/share/doc/python-openbabel/copyright |
| FileSize | 29241 |
| MD5 | 1B9597AB960B71F33AA7CBF07E2E964F |
| SHA-1 | 241BC079714911629122DBDD37B390048D25AD43 |
| SHA-256 | 5B3D02092B74BF02F43C3F46F7D946E702D8F58ABF2E67928CA006BD1EB317BA |
| SSDEEP | 768:EBgdvh/FHb3HlMNoMN4tSQuMSth0T8aahxsXuGb6cEcrb4vI:0gdvh/TbbIDNosA |
| TLSH | T169D2A52F7B4543B22AD11291364F50DEE32BA16C327B4990709DC19D236BD3253FBAE9 |
| Key | Value |
|---|---|
| FileName | ./usr/bin/obabel |
| FileSize | 68128 |
| MD5 | 74B9CA4D8B1FA65FF0E144E468A4B504 |
| SHA-1 | 2ECBB8FDC23005E26D4934E79843845CA5D24E4B |
| SHA-256 | E8B8AF20E32AFD280C9FD56EED8D0979ABBCC1F1E93E5C68949D2E3632734754 |
| SSDEEP | 384:VqRiBEoXRaE1V/eyBOCB9a7fs/WexaRTJqpNzgxRP3XH3wwgpJZSiyDDT77bbJh7:VpH1lLBOCB9a7k/WqygmUxQLVBvLb |
| TLSH | T1E763B7033F5E9726CF92673A82AF612133A23D4F46310A935454E3161B9FE5A4F76E0B |
| Key | Value |
|---|---|
| FileName | ./usr/bin/obtautomer |
| FileSize | 67960 |
| MD5 | B813CBAE5983487BDFB66866AE3BA072 |
| SHA-1 | 33C218F8B001A170B82B8119D125F1D3BBBF6B97 |
| SHA-256 | A5207BBA0C5E1BC9777B05EDF49E2FF495C90CA8F503D094AC0D7198B632D8FE |
| SSDEEP | 192:aPJ6Hw3HggKeE1tCXAyEXl/DUCJv/8SW:axlHggKeE6XAdl/DUCJ3U |
| TLSH | T1576374177796EB3ECB80AB3251FF177033626E4E439643076514D32A2F9672C4E22A86 |
| Key | Value |
|---|---|
| FileName | ./usr/bin/obfit |
| FileSize | 68240 |
| MD5 | 46E4B2FF51B74A8056974582B1CBDCFD |
| SHA-1 | 3BC6509993E5DE631344FA8D3CC82DCE0754D09A |
| SHA-256 | 667EAAA4F7C18AC5059DFB8C04C99383ED13E8C1B95C03A48114C0C8BB78D1E7 |
| SSDEEP | 384:MZAFp8RTPXwOFNNGkzZvh+8fYo/ZtdDl3Bjg3FZNxEHuq:MPl/GuF/FleNy |
| TLSH | T14D63C923761EAF1BCF90AA3652BF267033723D0B07B60543D914932F2E95B5D9F22646 |
| Key | Value |
|---|---|
| FileName | ./usr/share/man/man1/obsym.1.gz |
| FileSize | 806 |
| MD5 | 3F72861AF58D802DE95B715EA00F7C98 |
| SHA-1 | 485E1A13B7BB0FF89504793BF1B287D5380CA871 |
| SHA-256 | BC3525C46466F08A6862A4A06C45152FB7867419326B59026DB1AB3569814E9C |
| SSDEEP | 12:X7z/d4/qUTOirkJ4N3S/olu0ERrHQ6XQVoDfuOSu7OPr/QGLWTm5AKfdY2o71TVF:XA8Ju3kHRIoDuOSu7O1iTOAKlY2Q7H |
| TLSH | T17A01CA7853AC1DA5C0D61E3798F05761FE67C4BB5998C038E4241818605C5E59FC9137 |
| Key | Value |
|---|---|
| CRC32 | F1C1A70F |
| FileName | ./usr/share/man/man1/obfit.1.gz |
| FileSize | 1236 |
| MD5 | 6C5777667F3CAE1F2DE7DA2CA20E333D |
| OpSystemCode | 362 |
| ProductCode | 181156 |
| SHA-1 | 4F7ED09CEF007309916B657AF39491143C52CBFA |
| SHA-256 | 94E9C7D383190222A89990A872CE3D82E24BDDE8024E1FC546AE14DE59C3E2C4 |
| SSDEEP | 24:XhbbHpdqfVp64WMsxS6s6900EsbfUP1Xfk7AZiMdEk/Uu7NvjimHnLwq19rHGV2X:XhbbJ4KMcSA900xUtfGaOANXke1dX |
| SpecialCode | |
| TLSH | T15821EA65D89CE2D959F6DE315082358F2D0EB1FCCDCD057AD1CA5329961048105DFF5C |
| db | nsrl_modern_rds |
| insert-timestamp | 1647007820.0786736 |
| source | NSRL |
| Key | Value |
|---|---|
| FileName | ./usr/bin/obchiral |
| FileSize | 68048 |
| MD5 | BF7BE2B7DE0E58B352451A8DCD33D78B |
| SHA-1 | 54B7D436E6F4677EDECEF2E9ECCF0C0F0E90DEAD |
| SHA-256 | FADDF096945BABEB13776CE800F6CE85F8CFFAC89423DAB21F9B6D39C2AD8660 |
| SSDEEP | 384:l5R1K+LNh7n5raVsDrCDRKvtNM/KyDxWD:vRZl5raRDEvU/ |
| TLSH | T1C46374137B1AAF2ECB80AB3651EF527033732D4F436203039514E32A6ED6B2C5F25A46 |