General Molecule Tools

1 2 3 4 5 > >>   Sort: Rank

Run Open Babel GUI on Windows
How to run OpenBabelGUI on Windows computers? Open Babel GUI is the graphical user interface for Open Babel. You can use Open Babel GUI to open a molecule file in any supported format and convert it to any other format. Here is how to Open Babel GUI on Windows. 1. Search for "Open Babel GUI" in "Sta... 2021-03-07, 344👍, 0💬

Running Open Babel on Windows
Where to find FAQ (Frequently Asked Questions) on running Open Babel on Windows? Here is a list of tutorials to answer many frequently asked questions compiled by FYIcenter.com team on running Open Babel on Windows. Install Open Babel Binary Package on Windows Run Open Babel GUI on Windows Structure... 2021-02-17, 325👍, 0💬

Install Open Babel Binary Package on Windows
How to Install Open Babel binary package on Windows computers? The easiest option to install Open Babel on Windows computers is to install the Open Babel pre-compiled binary package as shown in this tutorial.: 1. Go to GitHub Website for Open Babel 3.0.0. 2. Click to download "OpenBabel-3.0.0.exe" f... 2021-02-17, 320👍, 0💬

"babel ... -o svg -xi" - Show Atom Indices in SVG
How to show atom indices in a molecule SVG picture? I want to see in what order each atom is listed in the SMILES string. The SMILES string list each atom a molecule is a specific sequence. You can use the "-xi" option when generating the SVG file to show the index of each atom corresponding to the ... 2021-02-04, 322👍, 0💬

Substructure Search with SMARTS Expressions
How to use SMARTS expressions in a substructure search using "babel" commands? You can use SMARTS expressions in the "-s ..." option in "babel" commands to filter molecules that match given SMARTS expressions. Here are some examples: # C, C and O connected with single bonds fyicenter$ obabel "-:c1cc... 2021-01-09, 267👍, 0💬

Open Babel Documentation and Resources
Where can I find Open Babel documentations and resources? Here is a list of links to Open Babel documentations and resources. Open Babel Command Manuals and Tutorials - http://openbabel.org/wiki/Cate gory:GuidesOpen Babel v2.3.1 Documentation - "Open Babel, or how I learned to love the chemistry fil... 2021-01-09, 257👍, 0💬

"babel" Command Option Argument Syntax
How to write "babel" command option argument properly? What's the difference between "-isdf" and "-i sdf"? There is no difference between "-isdf" and "-i sdf". Both are valid "babel" option "-i" with an argument of "sdf". If a "babel" command option takes an argument, you can specify the argument in... 2020-12-26, 271👍, 0💬

"babel --append ..." Command - Calculate Molecule Properties
How to use "babel --append ..." command to calculate Molecule Properties? The "--append ..." option of the "babel" command can be used to copy existing molecule properties from the input data source, and append them to the "title" field of output molecules. But the "--append ..." option can also be ... 2020-12-26, 266👍, 0💬

Similarity Search with Open Babel
Where to find FAQ (Frequently Asked Questions) on Similarity Search with Open Babel? Here is a list of tutorials to answer many frequently asked questions compiled by FYIcenter.com team on Similarity Search with Open Babel. "babel -o fpt ..." Command - Similarity Search Fingerprint Types Supported i... 2020-12-22, 244👍, 0💬

Fingerprint Types Supported in Open Babel
What Fingerprint Types are Supported in Open Babel? You can get a list of fingerprint types supported in Open Babel by running the "babel -L fingerprints" command: fyicenter$ babel -L fingerprints FP2 Indexes linear fragments up to 7 atoms. FP3 SMARTS patterns specified in the file patterns.txt FP4 ... 2020-12-15, 261👍, 0💬

"babel -o fpt ..." Command - Similarity Search
How to use "babel -o fpt ..." command to do similarity search? You can do similarity search using the "-o fpt ..." option of the "babel" command with the following syntax: babel input_section -o fpt When you run the above commands, Open Babel will perform the following: Take the first molecule from ... 2020-12-15, 243👍, 0💬

"babel -ofpt -xs" - Display Fingerprint Fragments
How to Display Fingerprint Fragments usig "babel" command? I want to know how many fragments are used when taking the fingerprint of a given molecule. You can using ""-ofpt -xs" options of the "babel" command to Display Fingerprint Fragment information. Here are some examples of molecule fingerprint... 2020-12-02, 262👍, 0💬

Substructure Search with Fingerprints
Can I do Substructure Search with fingerprints using Open Babel? Yes, you can do Substructure Search with fingerprints using Open Babel. All you have to do is to take substructure as the query molecule and run a similarity search using the fingerprint output option "-o fpt ". When Open Babel calcula... 2020-12-02, 252👍, 0💬

Generate Fingerprint of Single Molecule
How to generate the fingerprint of a single molecule? I want to see the fingerprint value. If you want see the fingerprint value of a single molecule, you can just specify the molecule as the only input molecule to the "babel ... -o fpt " command. Open Babel will output its fingerprint in hexadecima... 2020-12-02, 244👍, 0💬

"babel" - FP2 Exhaustive Fingerprint Fragments
How to exhaust all possible Open Babel FP2 Fingerprint Fragments in a molecule? The easiest way to exhaust all possible Open Babel FP2 Fingerprint Fragments in a molecule to following this algorithm: Loop through all atoms (except H) in the molecule. Set each atom as the root of a bond-atom tree. An... 2020-12-02, 240👍, 0💬

"babel" - FP2 Fingerprint Fragment Ends at Ring
What hyppens if a ring is in the molecule FP2 fragement path? In the Open Babel FP2 fingerprint algorithm, if a ring is in the fragment path, the path will end when the atom meets the same atom again in the path. In orther words, the same atom in a ring should not appear twice in the same fragment p... 2020-12-02, 234👍, 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, 277👍, 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, 269👍, 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, 250👍, 0💬

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, 247👍, 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, 246👍, 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, 325👍, 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, 286👍, 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, 270👍, 0💬

1 2 3 4 5 > >>   Sort: Rank

General Molecule Tools