| Key | Value |
|---|---|
| FileSize | 122420 |
| MD5 | B7F6323849829A9EA26FC03998B870B4 |
| 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 | 52B8BA90CEAAB96656E606DA2176B424173AFF34 |
| SHA-256 | 98C8F95DB8D6A7CA78CC10BB9F1F8B4572A0231B3F3385F8ED55C9F74E704E3D |
| 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 | 14592 |
| MD5 | 52665D247CC0B57428A42DACEAE501F9 |
| SHA-1 | 19143E6C1B62F5711DB8069FC919617DF9872A5A |
| SHA-256 | 58B0D625E021E8C01BB90AEE0CF5697962B7ED21BD00FFF52AFEFA54A2B59C8C |
| SSDEEP | 384:q3YI6BmJcHqks1S/y+y7g89bLw1+iJhwZ2BS8qPi86GTK1/pMzTUWNCCjo3BBfzu:q3OZHqks1S/y+y7g89bLw1+iJhwZ2BSV |
| TLSH | T1EF62C513FF405E37C9C2CE31016FC345A7FE8E4E96C9A75BA11EC9442A43B5A4D9BA48 |
| Key | Value |
|---|---|
| FileName | ./usr/bin/obprobe |
| FileSize | 18816 |
| MD5 | 63B533D6455EC43BABCFC24DF2A5B1DE |
| SHA-1 | 23917C02F267362F55C5EEB516D440E6B15D3FE2 |
| SHA-256 | 41AC674C1DE1E823D64B45805123BF8478155010E616511E10231CDFF75BBF6B |
| SSDEEP | 384:r95fPQM6B1nxz6PVcNz5r516e6YhH0X34pV8CM4y10okZq10gRu0K07BvQNZYLvz:RI1x0cNVr51J6YhUH0M4y10okZq10gRX |
| TLSH | T1CB82B517BF624E37C8D3CF71059F061196BF8C586AD9B21BB92EC1411A83A4C5C97EAC |
| 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 | 27076 |
| MD5 | 716A38FDCB123F03785043563E6EED38 |
| SHA-1 | 302DB7D7940C2167B813E250FE66163F032DDA8C |
| SHA-256 | 6983BE163A2163C899D8FDF653D4AF07FEF97ADAAB5B21B5A81576AD08C47F3A |
| SSDEEP | 768:aSIyShcxHjtphKAQ7TLg+QXT7sxiyl/guzCaJgN3B0TMPxwiVSETehJc+jBwi6JK:a54HjtphKN7TLg+QXT7sxLl/guzCaJgq |
| TLSH | T122C2D821AF461FB2C5D7EFB91D4E4B46556E8F1F51B4022BA83CCA882A13D0C1DBB618 |
| Key | Value |
|---|---|
| FileName | ./usr/bin/obfit |
| FileSize | 22984 |
| MD5 | 618CC2983BB28A479D7DAC0C1BE4BCFF |
| SHA-1 | 40FE74B4FAA3D1BDE1C1432BFD1BA1D6B1D5DE22 |
| SHA-256 | F040B514C29EF2401B19B5C7EC5E281F6A64B709E0D5EE4AA5C02CA18A55F752 |
| SSDEEP | 384:D+73fufiGo9srLFa8yKEl7zblu3Tv6m1euGWre1K56ejRxFgkwavRvj5k6l7wzdZ:quosrLFa8y7Hblu3Tv6m1ejWre1K56em |
| TLSH | T160A20952FF115FF3C8E6DE71099F5312A2BFCE8E96D85237A91DC6883543A080D5BA14 |
| Key | Value |
|---|---|
| FileName | ./usr/bin/babel |
| FileSize | 31248 |
| MD5 | 9D03F929EBB35BA4DD9E5C86900D4E5C |
| SHA-1 | 46F853B8DB03BC23E29C34CE2B5A9D1D7FF5765D |
| SHA-256 | F5F7F45104D62ED09E79A296307B2E452C570CDD350ADBFBF42C214AAA3F8967 |
| SSDEEP | 768:QPCjhidUn8vjeLbj4u0QBLwiRkQPlTaCkmgruqfV/uz1Las9+yJUUd7Vp/1DSoQS:gCj4dUn8CLbj4u0QBLwiRkQPdaCkmgrn |
| TLSH | T17FE2A662AF424F72C9EBEFB50D9F8347A16E1E5F10F8462B743CC5982217A441EB7528 |
| 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/obgrep |
| FileSize | 18684 |
| MD5 | BCCA46196ADD5F66C88171F902AF1346 |
| SHA-1 | 4FDCC95172C0AE8308DDCE6D9D5816C49306D40C |
| SHA-256 | 6E88C9938B68BB2789CA57FE23B33DE433EAFDAAFBAAD41E732A66A9F1D39D88 |
| SSDEEP | 384:So9S7PjsReimKponTIYW29T/P/mXYWBjeJrDdI26TaENSR/LVtZ9yGaeX1SA7VTL:SooimKponTIYx9T/POXYWBjeJrDdI26f |
| TLSH | T1F8829423BF418FB7C5C9DEB1092F8305D2BE8E5DA5D96367A01DC6952B43A0D0CA7A48 |