Key | Value |
---|---|
FileSize | 122788 |
MD5 | 7A519FD0B947C6BE99330DF6C23F4934 |
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 | 15E0AD382E513CAC60A04E18019BF9EED250B306 |
SHA-256 | BDD26EBFE8AFCB846530ECAB8A8E480C8B4E065EC4227D641953FC93851D2986 |
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/obrms |
FileSize | 19960 |
MD5 | E9A4AFB79D195BF30E579B41E0BAF714 |
SHA-1 | 094B85C689203958C26B3776BD086DB6C412676E |
SHA-256 | 6628CF7D9A5BCB8E39AF78EA880EFB00F1297BC2175E80CA9FF361B022D7C4A6 |
SSDEEP | 384:QkA8W89G1ZsedbAH2gXgUIPNK0IGcd6CmrSd96nIIiokr:QknGXbM2QgzNK0tGxd4Rk |
TLSH | T1C3929306FF019EB7C6E8CF36487F8375673D2C6AB7840717AA4C82141D92B8D4E85A8D |
Key | Value |
---|---|
FileName | ./usr/bin/obabel |
FileSize | 32240 |
MD5 | 38CE049DE272CCD9214CA6084CFCC229 |
SHA-1 | 121E0A512B4034FB27377CD6BFDE25D0E1D3A454 |
SHA-256 | A6077AB7966BA11631EFFB95B58F5038A324A4E4502CC2C9CCBFF2D5EB074A92 |
SSDEEP | 384:oCBrXKTQ7dBILQjqmQZ2Sl6lo8Ru4E9J8LVP5vIUg:oYTdBFjqmQUlPuLcLVBvL |
TLSH | T136E2C631FB05AF62D4E79FB2443FD5B41A3D1C9B9B708322ED4841145A23DC8BEA7A49 |
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/obrotamer |
FileSize | 19960 |
MD5 | 73D0E174B918E91627942A71B01BFF62 |
SHA-1 | 203DD409BB758B29B8288723911018F5353D3C95 |
SHA-256 | F6FD7AE92A6148B9F72D4EA1EE350C01C1C7FC281DFA6FE64CCB0E460ECE4602 |
SSDEEP | 192:OWwBwTthMKBg3P+qzD6mogKIfxSscvl0PL0YpeYGBChXw6W0:5wBwPMKC/+qzD6pgKV5vlGorBmXY |
TLSH | T155928446FF06AE33CAE0DE36409FC375377D2C9AE291534BD56C86640D43E8D5E89688 |
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/obconformer |
FileSize | 15480 |
MD5 | 495A36FCFA1814AC41477DD7456620F8 |
SHA-1 | 2DA034FDB96CB0CA826FECFF26D539E302E3A8B6 |
SHA-256 | D7C1FF4CBE32D5F854D0ED43F3FFFFD3C4DD5B2B248409C8EE2AAB4E5A4E404B |
SSDEEP | 96:58iOdraZ9R2B6IBcJ6m2TXRgVuaE7Z+AqhqskUwKC6bvoPFgX5E2c6mnWSQPxj:58JBasgIGJ6m6XRkRKFgX+p6 |
TLSH | T14E62A46BFB119F3BC9D48B32840F87B4377D9D49A391135B960D82646E43FCD0E85689 |
Key | Value |
---|---|
FileName | ./usr/bin/obprop |
FileSize | 24040 |
MD5 | DDF069640B4B19CCAE607275491AC7B3 |
SHA-1 | 3C837B9D6E47544FF232BA991FB1A6E3A9615A6A |
SHA-256 | 5B81A4CB5EEAB2AC39E032D26D9A57063AE7FD5EA3D304A6DA033E1EAFA2A152 |
SSDEEP | 192:iAyGvTgC5z+Dk1Q9kiPLKVJaSYkCbAnLDlFv8Fj2ogoXr6JM:iA/vMQ+Dk1YGRCbyVFveEoCM |
TLSH | T129B2B292FF016F32D5E58F7218BF9A74263D6C6BA2600723FC4C8254DF57AC90E96249 |
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/obprobe |
FileSize | 24008 |
MD5 | CF2AEA099A79FA474A68C3CEE6ACCF63 |
SHA-1 | 58B3D15618C13E909E2F6FAFA5F6E706DBE1B948 |
SHA-256 | 4E846BF657D8307F930F9745DD1F51E2EB6ACEF573409FDABD2E1786C91AB57B |
SSDEEP | 192:As9ggBGJB2jVhvvRRetXGOELFkrVR1XffgZRsP0/7goU6n:h9PQ2jV5feJGOELFE9Xff+RssgoB |
TLSH | T1D5B2D583BB426F22C8D2AF7141AF86742ABE6C47EB811717DE9C81905E53DCC4DC6688 |