Key | Value |
---|---|
FileSize | 127616 |
MD5 | CEEF35BCB8CD9A4075E1F1B4EA5FADA6 |
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 | B9D45B859F659810E3406C02891B8D4957ACC4FB |
SHA-256 | 2D88EE1F791117F8D5EC84B5CEC43F22DC4402B3233F73C4A6C10C51169EFC06 |
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/obrotamer |
FileSize | 19024 |
MD5 | 16C2A38AE1E53329A02D21BF8D2A69E8 |
SHA-1 | 029C07FC9CAFD361B7E7C937A7D02DBFD608295D |
SHA-256 | 2B711520675D5BB8167A475C744E43269A34B3C036F1E4F6291AA15CF8C3122F |
SSDEEP | 192:RxxjAffba8uwI29HOysJAklOiK1Ih+wJceoUtHVuj1aTzHCm4FjcSi:pAff3829HOysJAs/K1y+wJLoqM1aTz2 |
TLSH | T1D182B65AFE41AA7ACAD07F76108BC77072317C94E7A0431F6509A2340F52F8C9E1EB96 |
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/obgen |
FileSize | 23112 |
MD5 | 4AF5DC953FA9C8A10731A0BD46273D46 |
SHA-1 | 21460124CF9838163A2FC588BF43A37D0994E405 |
SHA-256 | 9358E2C2771BC53AB34E1B8AA79ABA751D4DFEEAB447683F2EAFAE94B9609F10 |
SSDEEP | 192:Kp/4wZTzAYpTJlJVr6LpDWY/yWkebz21mKSi:ozAY/lnr6LAY/yWkC |
TLSH | T157A2B65BFA264E7EC9D09B7450C709717231BC96EB70836F7305A2360F42BA8CB1AB55 |
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/obchiral |
FileSize | 18944 |
MD5 | 23DB96FD0C855CD019BB0D5EF1E57339 |
SHA-1 | 32B794F2E97041BCE5832C197CB0F258C5512BEC |
SHA-256 | 7BD15CD9DFFF0C7A1698E47A689B4E6F2C3E39AFA9E52D89A63DDB341FBAA1B9 |
SSDEEP | 192:Rcal812wtHx1M35AASLMjT19hFieDq0qpg24EJ0LANzSi:1A5R1wAAoIT1PEeDnq2V |
TLSH | T11682C727FB528F3ECAD4BB71508B453076357C85E721431B9588A6350E42F98DF0BB96 |
Key | Value |
---|---|
FileName | ./usr/bin/obrms |
FileSize | 23072 |
MD5 | 5FA1C65E2CC7B1E2B4BC90D29CECB755 |
SHA-1 | 426A6F63E31AEE4D970197B05416FDF996D7D890 |
SHA-256 | 2BBDF9DA228B5CEEE0A82D5425303E01EC75831BA013C88479B2F0411F47B4F2 |
SSDEEP | 192:RTpQ6Qa9ggwMyvqp7iAXLWACol5Vrli3J1+x/AOuWFk45EYPnZaeZm7qJG/8Qb4K:zQahyvqp7iAXxColXrQWxIOuCXnZQ |
TLSH | T123A2B607FB65EE7EC6E0E776819B077176717C94B724061B3248A3390E42B5C8B0AB92 |
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 |
---|---|
FileName | ./usr/bin/obminimize |
FileSize | 23128 |
MD5 | BA247EC6D877FFE0EE9C763F0706B617 |
SHA-1 | 4A352BA0F163728BFC8381B7BB849FC9B31C4630 |
SHA-256 | 4DA8AE652C3BC688DDB87C6A430C1C2B424F0D5156A0FFB67714633B7EA1E9F3 |
SSDEEP | 192:KcZSwmt7A2lLwlRVrpWbEyr0Q7oRGQ1G7wCi6eoZ09wqRswSi:rS7A2dwlPrpWb3otCiWK9 |
TLSH | T19CA2F847FA229F3BC9C0DB3490C70A247631BD95EB75536F720AA2351E02B6C8A1FB55 |
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/obfit |
FileSize | 27296 |
MD5 | 22C6853AA863F74EDDBF6BA8D62714F1 |
SHA-1 | 501E70A393B00CDBA935312DE3E3E70500D8FC20 |
SHA-256 | CB4D90558D30164869352BFA3ABE826D680712F0C81832DA8A2BA05B13A0B12A |
SSDEEP | 384:/wVRtAAkGVg6Kp6s9fCkcRihkupeTwyWi:/wIGO6K0s9KkcRite0yWi |
TLSH | T17DC2F887FA529A7EC4D4BB70118761327B307CA5DA30422FA2486B391E52B1C9B1FF65 |