Key | Value |
---|---|
FileSize | 127168 |
MD5 | 07CD161CD16CCFF3E125C84B02AC864A |
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: * obabel: 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 | 3.0.0+dfsg-3ubuntu3 |
SHA-1 | 5276F9353B897B0406266BDA58657C1B1DA9E61D |
SHA-256 | BA668550980642B5FEB46F7DC1D8537C0CE973275D3115E4A6AFF26E8E75A681 |
hashlookup:children-total | 44 |
hashlookup:trust | 50 |
The searched file hash includes 44 children files known and seen by metalookup. A sample is included below:
Key | Value |
---|---|
FileName | ./usr/bin/obfitall |
FileSize | 27104 |
MD5 | AEB5D3D349F5A71FE811D59DB3092FAA |
SHA-1 | 06247857972866B7579FBB6E8453D27DA0EF2783 |
SHA-256 | AFD65DBE9A882D56344FEB47D97D5CA39B936183FD4D6AE32603666665B71727 |
SSDEEP | 768:8cJFvpSYQog4wIAYQog4wIALjbzrD7TLjbzrD7TLjbzrD7TLjbzrD7T+2OGSmhoe:8uGozP5fMmnXm/ |
TLSH | T1E2C2F80BF6615E3DCAC4F731468B52226730BC59F570066F0F84967B29A7B6C4A3AF12 |
Key | Value |
---|---|
FileName | ./usr/share/man/man1/obtautomer.1.gz |
FileSize | 785 |
MD5 | 5088C5C07C13F63FA520B67603F5B2C6 |
SHA-1 | 1573C51872A608CC5B66A2311E683E2B75B3401E |
SHA-256 | 14CCB97FEB1B788D6F2B5B7A64791C935F201801B74F3CEBA3D3BDC7AB9A1DC1 |
SSDEEP | 24:XcRshFS/ZPGN4ls3WUF21j3cTgHOG/nCJ:XjhFS/ZPGN4loF2t4wCJ |
TLSH | T10401C53841006EE9F3C43B0250A1B4705AD31039C4548018EE08766BFE503A4B5F40E0 |
Key | Value |
---|---|
FileName | ./usr/share/man/man1/obrotate.1.gz |
FileSize | 1533 |
MD5 | 51F25D2633C1F9AC13D3FC755EF1511C |
SHA-1 | 1DFD071C30F83D874A9E1D8E7ABEF52E307C4CC2 |
SHA-256 | 4FEBCBA6D7A4CFA733B729A81677E18025408BD5316C365AF3187B15F0209ECF |
SSDEEP | 24:Xpxmnl3y7pErGQX8ETkPVjbDHMErZHiAYGwrhCq5hKtjDdUzxLqnpCPfArrh:XpolCFmrXNkPVzlHKGw17gjJumsXAJ |
TLSH | T1B031D7C36A7C80881136A69290C84CA1578DB60D384CC18C931C9D568CB8DFFEF5ADEB |
Key | Value |
---|---|
FileName | ./usr/share/man/man1/obchiral.1.gz |
FileSize | 871 |
MD5 | C8237B5ADFCEF1E1BAD0D6B7A2C8A33C |
SHA-1 | 25C9069481D2D5B8891FF4B86771835DEFE18172 |
SHA-256 | D49AC180BA03222E6ABFB06CD49C6283BC30602DCBBE83B388AC9A94891412E9 |
SSDEEP | 24:X+u1ddrqfxJluEojMcWBe5NK6qjebGLYk827lMIGX:XDdAJrupWBIK8bGLYk827mIGX |
TLSH | T102111AE6D8473411CF5EC3A2D09029C2EFFEC74400C5324D651D056FDFEE092698168E |
Key | Value |
---|---|
FileName | ./usr/share/doc/python3-openbabel/copyright |
FileSize | 33658 |
MD5 | 489DB032286C4A140B51B3BCECDDC72C |
SHA-1 | 2EA457138FDC3DC4D3A326E7B9E2FB4A032D3EB2 |
SHA-256 | 19AC3D1F3C8EE11475F3B18B455CE0356FCAE22B2C9AEFBAEBFFED9F8994CCF5 |
SSDEEP | 768:TlbBtLd+hIGopxZHb3HlMNoMN4tSQuMSthwTuk66Nbi+GshB4NmDC5bRAZHU:xFtLd+hIGopxHb/iFnAGMD4RAU |
TLSH | T196E2E72E6B0103B31AD212D1364E94DFE32BA17D327B5950708DC199272B93653FB6F9 |
Key | Value |
---|---|
FileName | ./usr/bin/obprobe |
FileSize | 27104 |
MD5 | 601A40BF9833B52E1C61583E67BF2F2F |
SHA-1 | 2FC25D91CC5A3C596D07508A29D8B57A1D8728A7 |
SHA-256 | 66C3FF459F86C9381FD95B56A24968DD3AAA6A00E99FCC24BE59FA5FE774CE3D |
SSDEEP | 768:XAUt6atLD7zrjbTLD7zrjbTLD7zrjbTLDuGe2Om+WuGe2Om+WuGe2Om+WuGe2Omp:XAUcXQwbFm |
TLSH | T1D0C2E80BE9525F3CD8C0F7318ACB5423A630FCA8F9B1065F5E88D27619937686A36F45 |
Key | Value |
---|---|
FileName | ./usr/bin/obenergy |
FileSize | 22928 |
MD5 | 326638CFC0E4690D83AFEA107E3325F3 |
SHA-1 | 337F21559E9AF68B086B7825AEB40F60C742357A |
SHA-256 | 9EDC2B2B94C6BB454D79DCB5925B6D66BF16844BB9B3DEBAF49A625D2EF5A8D3 |
SSDEEP | 384:velOqi3zLp79iAYwIg4QoAYwIg4QoAYwIgo5QoAYw7zrjbTLD7zrjbTLD7zrjbpa:O2niAYwIg4QoAYwIg4QoAYwIgo5QoAYT |
TLSH | T170A2C80BFA526E3DCCD4F331898B91227230BCA4F570162F1B54E3361AA376A9936B55 |
Key | Value |
---|---|
FileName | ./usr/share/man/man1/obfit.1.gz |
FileSize | 1227 |
MD5 | 8F1A8AC4F4FCA805E289574A387130F7 |
SHA-1 | 3D71F34843F644ADA93975B4DD27283C5B1662E7 |
SHA-256 | 8A1AD183F77486CB9C843E13661634C3AD109BBAAB5D8ACA4FBBC1C26DBDE302 |
SSDEEP | 24:XDONJI0nMbeVK2hq/e0k1Ibl6Wds0jmyoRY1UoiF7D8ugAk8KPZKm:XaM0qb1/t3b0Wds0jmyoRdoOD8ubklPf |
TLSH | T152211AB7C83F6D27D1507C115901E4F2EF1CA02F824950CC9F0CDAE4913DA57146AED8 |
Key | Value |
---|---|
FileName | ./usr/bin/obsym |
FileSize | 18832 |
MD5 | AE5A5ED07EBDC95589BD4E74F1DFFFCB |
SHA-1 | 4404534EABCDA51DC52EE170B77CBE1597F41633 |
SHA-256 | 760941D44B392F17C32984952ABB99D3CDD3617138F82F3A50B84AEDE437D253 |
SSDEEP | 384:7Y6decSiGXT7ifqC6SKiayqC6SKiVtl91NFdVtl91NFdVtPYimm:7Y9bKfqC6SKiayqC6SKiVtl91NFdVtlH |
TLSH | T1CC82755BEA419F3DC9D4B335828B863133719C5CA6720B1F4E48927A2D93F5E1A36F90 |
Key | Value |
---|---|
FileName | ./usr/share/man/man1/obenergy.1.gz |
FileSize | 1006 |
MD5 | D1623107272CB366EF5AFFB4F7148D2F |
SHA-1 | 4CC4DBAC65BAD658C8B2E1CA6B6F5750D965D8A5 |
SHA-256 | B138C1A91F74D7312B0497E7178D2C8636836FCBF1173639AB0E8B4305C184EA |
SSDEEP | 24:X24LkS2Jfsa+sjpxzVaW6oblAUomwOLYNuBmznk:X24LWs8jpZG6YN6mw |
TLSH | T10611940EF7A0283828B2F1A436D947297CDAE09C93887B44949A6E051A1E6BB4472C38 |