| Key | Value |
|---|---|
| FileSize | 121104 |
| MD5 | 278F205574B0E915D624C7886456F732 |
| 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 | A3DC3F25C38EAA8D7AA4DF9CC3D157E48C17E3BF |
| SHA-256 | 69B2BF00463B80A9B4C4BB3D35F29B8C70F4B78A144A301240EB20EFD6FC4EF8 |
| 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 |
|---|---|
| FileName | ./usr/bin/obchiral |
| FileSize | 14560 |
| MD5 | 93BE62A20585BFFD3CEE67E27F91D961 |
| SHA-1 | 1319081641F531D226E8E9B70324B1147D4C5DB6 |
| SHA-256 | 37AAB12BFFC8391958533EFA18E3F5652E828BBCD1A1BC9F2BE1B00A0559FCE7 |
| SSDEEP | 384:TcMFOr87eul1RSEbub+Gc5xzGA8xa96ohexz3fkggDggCwOcBe:wMu8nTRfbubwSejhexfT4OcM |
| TLSH | T16062734B3710DF2EE3E3D37490E783A137A948F696C1466A893DF1013BD5A491A1BF94 |
| 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/obabel |
| FileSize | 27076 |
| MD5 | 4FC4EAEF82692D5B8440996DA01EF673 |
| SHA-1 | 15B55127EDA68AB2A6E37537F9C31B6280AC144B |
| SHA-256 | 8773291CE4F344F6DC558D2D627B4803366A4434EA1AA04B7E5D8D76BDEBA517 |
| SSDEEP | 384:eVUoZvXKvqfg+1oIj4Z2N4CKyWLEa6VeIuIF4IPix4uTjXFBT7NEbegr/qLOnSiH:efhg+NfoyCuix41YZL+7lBvLIY |
| TLSH | T144C2754B2B01CF2DF2E2D7B890A39AB177906CF17CC18A51D13DE6213A86D0D195BB69 |
| 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/obgen |
| FileSize | 18740 |
| MD5 | 6FF8FEA11D8E6CAEFF1BC60668299ACB |
| SHA-1 | 2E3364327FD1888FC52B54519FA7D582F7A3C6C4 |
| SHA-256 | 56DDD0956CB92183B3AB8E0F8DD1C87A0DFF226D95C2216265A8CF4ADF85EA14 |
| SSDEEP | 384:krarPNKXKyW995QbETxG+lY0n1Y1/OBeNj:kwvy8NJPeNj |
| TLSH | T13182845B37119F2EF3F1DBB4609383A173A59CB1AAC54A69912DF1023BC5A091C2FF84 |
| Key | Value |
|---|---|
| FileName | ./usr/bin/babel |
| FileSize | 31248 |
| MD5 | 119A5AB78AA015611DF047462B4AEC70 |
| SHA-1 | 3634F899918BB611F97720051A7C42725F3019DF |
| SHA-256 | D7BCC2D44882D845FDA0788DA16203EE9F5DF607B8250532CC781DA7DF0D2ED2 |
| SSDEEP | 768:w5CYGY8TYM0s/LRsybFlkNjf4ElMXjtZr9gzlSlrveFIsqfy:ACVTJ0s/LRsybFlkNjf4ElMXjtZ5gzlH |
| TLSH | T1B6E284172701CF5DF2D2D7B460A386E237906CB07DC1AA91D52DFA203B89D0E591BBA9 |
| Key | Value |
|---|---|
| FileName | ./usr/bin/obminimize |
| FileSize | 18752 |
| MD5 | 5B3AA45431A943ADF01987553996AFCF |
| SHA-1 | 44E08F966248251DCDF9C951FA71363623EE7DAB |
| SHA-256 | 34C5C7F88CF8F1CA83F31ACF4DA17CE4F147B1856BC7F08375817A8D865CB063 |
| SSDEEP | 384:1nlSlYoT/3OlbD9KzH3EeJRhP4lHnpLyuQtxSOU:ibel/9KzHtJ2UU |
| TLSH | T19682620B37219F2EF7E1CB74A09387B473A49CB069C14669D13DE1121BC9B299D2BF84 |
| 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/obrotate |
| FileSize | 14592 |
| MD5 | 31BF8D5FBA9E6451AA1B61D7DC1BAF9D |
| SHA-1 | 5BB3EA585D452E5551EC64877899C20F5C055F07 |
| SHA-256 | E48FE2CCD619010905A0A30BD867F52B962DFB9E7909D8CED35287604395978F |
| SSDEEP | 192:eCUd7UoU+ZgYkmJc88DWstdZip+Vi0PGysO/zunSEl3iQBrkC61:J06BmJcvp7ip2i0PGyB/zunS6jkh |
| TLSH | T1B862A44B3710DE3EF4A2CBB491F38BA077E848E7A6D14626D53DE2011B82B4D191FE95 |