General Molecule Tools

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Other Open Babel Commands
Where to find FAQ (Frequently Asked Questions) on Open Babel Commands other than the format converter? Here is a list of tutorials to answer many frequently asked questions compiled by FYIcenter.com team on Open Babel Commands other than the format converter. List of Open Babel Commands "obchiral" -... 2020-11-22, 176👍, 0💬

"obconformer" - Generate Best Conformer
What Is "obconformer" command? How to use it to generate the best conformer from a base molecule? "obconformer" command is a command line tool provided in the Open Babel package that allows you to generate the best conformer from a base molecule. Here is the user manual of the "obconformer" command.... 2020-11-22, 176👍, 0💬

"obchiral" - Print Chirality Information
What Is "obchiral" command? How to use it to Print Chirality Information? "obchiral" command is a command line tool provided in the Open Babel package that allows you to calculate and print molecule chirality information. Here is the user manual of the "obchiral" command. NAME obchiral -- print mole... 2020-11-22, 171👍, 0💬

"babel -H fpt" - Fingerprint Help Information
How to get help information on Open Babel Fingerprints? You can use the "babel -H fpt" command to get help information on Open Babel Fingerprints: fyicenter$ babel -H fpt fpt Fingerprint format Generate or display molecular fingerprints. This format constructs and displays fingerprints and (for mult... 2020-11-22, 166👍, 0💬

List of Open Babel Commands
How many command line tools are provided in the Open Babel package? By default, Open Babel package provides the following command line tools: babel (obabel) - Convert chemistry and molecular modeling data files. obchiral - Print molecular chirality information. obconformer - Generate conformer coord... 2020-11-22, 162👍, 0💬

Molecule FYI-1000181
Molecule Summary: ID: FYI-1000181 SMILES: CS(=O)C1=CC=C(C=C1)C2=NC(=C(N2 )C3=CC=NC=C3)C4=CC=C(C=C4)FReceived at FYIcenter.com on: 2020-10-27 2020-11-22, 106👍, 0💬

Molecule FYI-1000183
Molecule Summary: ID: FYI-1000183 SMILES: C[C@H]1CCO[C@H](C1)C=C(C)C Received at FYIcenter.com on: 2020-11-09 2020-11-22, 106👍, 0💬

Molecule FYI-1000182
Molecule Summary: ID: FYI-1000182 SMILES: COc2ccc(Cc1ccccc1)c(C)c2 Received at FYIcenter.com on: 2020-10-28 2020-11-22, 102👍, 0💬

biotech.FYIcenter.com Links
Collections: Molecule FAQ SDF/Mol File FAQ Open Babel Tutorials PyMol Tutorials JSME Tutorials SMILES Converter Molecule Editor Interview Questions Tools and Resources Glossary of Terminologies Other Information Other Resources: Software QA Resources Developer Resources DBA Resources Windows Tutoria... 2020-11-11, 732👍, 0💬

Molecule FAQ
Where to find molecule FAQ (Frequently Asked Questions)? I want to learn more about molecules. Here is a large collection of tutorials to answer many frequently asked questions compiled by FYIcenter.com team about molecules and their structures: Introduction to Molecules What Is Molecule What Is Mol... 2020-11-11, 605👍, 0💬

"obminimize" - Optimize Geometry/Energy of Molecule
What Is "obminimize" command? How to use it to optimize the geometry and minimize the energy for a given molecule? "obminimize" command is a command line tool provided in the Open Babel package that allows you to optimize the geometry and minimize the energy for a given molecule. Here is the user ma... 2020-11-11, 187👍, 0💬

"obgrep" - Search Molecules using SMARTS
What Is "obgrep" command? How to use it to Search Molecules using SMARTS strings? "obgrep" command is a command line tool provided in the Open Babel package that allows you to Search Molecules using SMARTS strings. "obgrep" command does the same job as the "babel ... -s ..." with more options. Here ... 2020-11-11, 176👍, 0💬

"obenergy" - Calculate Molecule Energy
What Is "obenergy" command? How to use it to Calculate Molecule Energy? "obenergy" command is a command line tool provided in the Open Babel package that allows you to Calculate Molecule Energy. Here is the user manual of the "obenergy" command. NAME obenergy -- calculate the energy for a molecule S... 2020-11-11, 174👍, 0💬

"obfit" - Superimpose Two Molecules
What Is "obfit" command? How to use it to Superimpose Two Molecules? "obfit" command is a command line tool provided in the Open Babel package that allows you to Superimpose Two Molecules. Here is the user manual of the "obfit" command. NAME obfit -- superimpose two molecules based on a pattern SYNO... 2020-11-11, 172👍, 0💬

"obgen" - Generate Molecule 3D Structures
What Is "obgen" command? How to use it to Generate Molecule 3D Structures? "obgen" command is a command line tool provided in the Open Babel package that allows you to Generate Molecule 3D Structures. "obgen" command does the same job as the "babel ... --gen3D" with more options. Here is the user ma... 2020-11-11, 171👍, 0💬

Molecule FYI-1000178
Molecule Summary: ID: FYI-1000178 SMILES: CNC[C@H](O)c1ccc(O)c(O)c1 Received at FYIcenter.com on: 2020-10-16 2020-11-11, 116👍, 0💬

Molecule FYI-1000179
Molecule Summary: ID: FYI-1000179 SMILES: CNC[C@H](O)C1=CC(O)=C(O)C=C1 Received at FYIcenter.com on: 2020-10-16 2020-11-11, 115👍, 0💬

Molecule FYI-1000180
Molecule Summary: ID: FYI-1000180 SMILES: O=C1N[C@H](C)CNC2=C1SC(C=C3)=C 2C4=C3N=C(OC5=NC(Cl)=NC=C5COCC )C=C4Received at FYIcenter.com on: 2020-10-25 2020-11-11, 114👍, 0💬

"obprobe" - Create Electrostatic Probe Grid
What Is "obprobe" command? How to use it to optimize the geometry and minimize the energy for a given molecule? "obprobe" command is a command line tool provided in the Open Babel package that allows you to Create Electrostatic Probe Grid for a given molecule. Here is the user manual of the "obprobe... 2020-10-26, 231👍, 0💬

"obrotate" - Rotate Dihedral Angles with SMARTS
What Is "obrotate" command? How to use it to batch-rotate dihedral angles matching SMARTS patterns? "obrotate" command is a command line tool provided in the Open Babel package that allows you to batch-rotate dihedral angles matching SMARTS patterns. Here is the user manual of the "obrotamer" comman... 2020-10-26, 189👍, 0💬

"obrotamer" - Generate Random Rotational Isomers
What Is "obrotamer" command? How to use it to Generate Random Rotational Isomers for a given molecule? "obrotamer" command is a command line tool provided in the Open Babel package that allows you to Generate Random Rotational Isomers for a given molecule. Here is the user manual of the "obrotamer" ... 2020-10-26, 179👍, 0💬

Molecule FYI-1000175
Molecule Summary: ID: FYI-1000175 SMILES: C#Cc1ccc(C(=O)CCCC(C)(C)N)cc1 Received at FYIcenter.com on: 2020-10-13 2020-10-26, 132👍, 0💬

Molecule FYI-1000177
Molecule Summary: ID: FYI-1000177 SMILES: C1CCCC1 Received at FYIcenter.com on: 2020-10-16 2020-10-26, 127👍, 0💬

Molecule FYI-1000176
Molecule Summary: ID: FYI-1000176 SMILES: COCC(=O)Cc1ccc(CC#N)cc1 Received at FYIcenter.com on: 2020-10-14 2020-10-26, 126👍, 0💬

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General Molecule Tools