| Key | Value |
|---|---|
| FileSize | 102050 |
| MD5 | 8059672948C69E75B74844DB20916ED2 |
| 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 | Ubuntu Developers <ubuntu-devel-discuss@lists.ubuntu.com> |
| PackageName | openbabel |
| PackageSection | science |
| PackageVersion | 2.3.2+dfsg-3build1 |
| SHA-1 | 1CCD031303CA0490D0F3D681739981B9F991AD46 |
| SHA-256 | 6BDC7ECB4C2395F08A370DBCC77D447C91983C56E5A0459EC2D88E63CF20687D |
| hashlookup:children-total | 35 |
| hashlookup:trust | 50 |
The searched file hash includes 35 children files known and seen by metalookup. A sample is included below:
| Key | Value |
|---|---|
| FileName | ./usr/bin/obprobe |
| FileSize | 22720 |
| MD5 | B48AC42F30396200655933CD796678FE |
| SHA-1 | 030FC9D1A3B0CF41C020928D7E65D0133F54AF4A |
| SHA-256 | 778D2155B827F647B69802C0300FF29C90B9172F03A164377CECD54AE6EC683D |
| SSDEEP | 192:Kma5oy2aXwl+fof+6Lj+fHmAhzIOr15+d8URNN4TErjZBPsUB32Si:Bx9afof+0jGHm6zI015C8O4o/Z5tt |
| TLSH | T139A2F78BEE534F3AC8C2BB3414CB05357A30BC94DF7252AFA909E2355762B585A0F746 |
| Key | Value |
|---|---|
| FileName | ./usr/bin/obrotate |
| FileSize | 18624 |
| MD5 | 91665FEC18DB3CC6465E5593858C3E35 |
| SHA-1 | 03CEB03D1AE7C881F0E8275949D8CCC85E5C60FC |
| SHA-256 | 837C2794562DFCE9EA2740F42B221E9AAB3B837EDC8FA83037A28D49CEAC80DD |
| SSDEEP | 192:RsL5AqzXw95ekjCX/8JGLWO+HLWR9GO4k9tGw8PX27WnXCSiUM:qf45ekjc/uGL+H8NMw8PtXnM |
| TLSH | T1CD82A646FB03DE3ECAE8A73451CB412576717C98E770462B9219E17067D3BA80B1EBE1 |
| Key | Value |
|---|---|
| FileName | ./usr/bin/obrms |
| FileSize | 18624 |
| MD5 | 0A0746A9BF216C08BCEB5A6002E99E23 |
| SHA-1 | 08D897AB5820376E84C4574746A2DA65CCF24F99 |
| SHA-256 | E649ECC24DE2CD5EF5C10D2527057F603A122C1880CEBA640D8D4CCB63C3F5F5 |
| SSDEEP | 192:R6agfXkkFXw/VvOiFtmvbofXSrwZiqQAc/NwbFOyenEmWpve7yMAHrd670BLSifK:87cPVvOiFtm0fCZqjcwAVWpmGj8Y9K |
| TLSH | T10082E607FA43AA7EC6E8FB780197427139707C50E768176B215CD2741A82B1C8B5B7EB |
| Key | Value |
|---|---|
| FileName | ./usr/bin/obenergy |
| FileSize | 18552 |
| MD5 | A9EDF9A2D44869C6EE65B26CB753A04A |
| SHA-1 | 153D5E52BC97051D6267E016ABA1A072CE949072 |
| SHA-256 | 726A926F3481688F6FA7BF9CBA83B082F567DC08E8B844FBD9347B83B4521044 |
| SSDEEP | 192:K9kaomZuXwJyYEqb+xdXEmTHDCLtBNaxt+wFhHU6+Si:FmoYEqbWhEmb+LtLaxkU |
| TLSH | T10182F943FE439A3FCAE0B73810CB55217A70BC94DB7846BF720892716792B484B1B796 |
| 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/obfit |
| FileSize | 22720 |
| MD5 | 963DD1BA9F8F3C1FC563ADA104CEC7B7 |
| SHA-1 | 1A68148AC1B81E02263744697497E16C4189110C |
| SHA-256 | 4096C031034E384494C99EA9DC4C54565DD145877C5BFF545908FEA04B7F4B3A |
| SSDEEP | 384:W23ovdOjVmemGkxTBxr/uks8UwbEsZkNvDunjO:F5GxTTuklUwQQkpu |
| TLSH | T112A22A53FA835D3FC4C8FB75118751327B30BC98E735612B5248663966A6B180B1FBA3 |
| Key | Value |
|---|---|
| FileName | ./usr/share/doc/python-openbabel/copyright |
| FileSize | 12210 |
| MD5 | 671E494037A190691DB732DD018226C6 |
| SHA-1 | 1E28C421A071EFFCF7676E5C3984C7686A986109 |
| SHA-256 | 46518C899A042FF6D2C9D00D8EDDDE6C5D040B62B286765A3879C6DAC3F7AD96 |
| SSDEEP | 192:8l1B6d/RoIQ9h0QHnrRHb3HEMN4tSQuMSRR:EB6d/RoIQ9h0srRHb3HEMN4tSQuMSRR |
| TLSH | T10F42C40E3D40C77B3AD023E1390950DEE327779B726D9491B04EC28A9B0AA7613F75E8 |
| Key | Value |
|---|---|
| FileName | ./usr/bin/obgrep |
| FileSize | 18624 |
| MD5 | A8439480130A5D2E077886E6BEBDE602 |
| SHA-1 | 41E4955A1DC08E9EB56A2E4367C973BCAF5044B1 |
| SHA-256 | C5A0710B94F13745A762B7385728E8DC6F260FD3480B2BAD31844E47A7156E26 |
| SSDEEP | 384:wLb0WqAK6m4ZHPMzI4n5O5V/9b4j5b8O:sv7v65aVFbCb |
| TLSH | T10F82B9C6EA434B3ECEE0A778118B06757A717CE4E7B5652BD418B1342F83B044B1AB98 |
| 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/obminimize |
| FileSize | 18552 |
| MD5 | 0E32820A34B82ED01CC943FB87986E7C |
| SHA-1 | 68AE1A9FF24B1023CAB70E19FEB7CC3AA6562970 |
| SHA-256 | CFB57CB8DFF9CC26F080D437025833AA8EBA5CC11DB72C5C8ABDCACA84103E0A |
| SSDEEP | 192:Ka/zXwmt0qaKoSf/G47GOnl+dE1sZdyG4LPLwesCvWSi:x0qarSf/PGO8EmKTLfB |
| TLSH | T111820843FA135B3FC6E5B73490C70520B9B1BCA4EB7426BF761596702A42B185E1F38A |