<< < 1 2 3 4 5 6 7 8 9 10 11 > >>   Sort: Date

"babel -s ..." Command - Substructure Search
How to use "babel -s ..." command to do substructure search? You can do substructure search using the "-s ..." option of the "babel" command with the following syntax: babel input_section output_section -s smarts_string The smarts_string specifies a SMARTS string that represents a molecule pattern. ...
2020-06-08, 444👍, 0💬

"babel -o fpt ..." Command - Similarity Search
How to use "babel -o fpt ..." command to do similarity search? You can use the "fpt" output file format with the "babel" command to do similarity search using the following syntax: babel input_section -o fpt When you run the above commands, Open Babel will perform the following: Take the first molec...
2020-12-15, 442👍, 0💬

"babel ... -o svg -xd -xP300" Bug - Option -d takes a parameter
Why "babel ... -o svg -xd -xP300" command is giving the "Option -d takes a parameter" error in Open Babel 2.4? It seems to be another code bug in the "babel" command in Open Babel 2.4 release. "-xd" option for "svg" output format should not require any parameters according the help document: "d - do...
2020-07-15, 441👍, 0💬

Introduction to Molecules
Where to find FAQ (Frequently Asked Questions) in understanding what is molecule and its basic properties? Here is a list of tutorials to answer many frequently asked questions compiled by FYIcenter.com team in understanding what is molecule. What Is Molecule What Is Molecular Formula What Is Atomic...
2020-04-16, 440👍, 0💬

"babel -i fs ... -s SMILES" - Substructure Search with Index
How to perform a substructure search using the fastsearch index file with the "babel" command? If you want to perform a substructure search using the fastsearch index file, you can use the following "babel" command syntax: babel -i fs index_file output_section -s SMILES In the above command: "-i fs ...
2020-05-25, 439👍, 0💬

Molecule FYI-1000165
Molecule Summary: ID: FYI-1000165 SMILES: Received at FYIcenter.com on: 2020-08-17
2020-08-25, 437👍, 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, 433👍, 0💬

Molecule FYI-1000170
Molecule Summary: ID: FYI-1000170 SMILES: FFC=CF Received at FYIcenter.com on: 2020-09-20
2020-10-10, 432👍, 0💬

What Are SMARTS Expressions
What are SMARTS expressions? SMARTS expressions are divided into 3 types: 1. Atom Expressions - An expression that can be evaluated to an atom pattern using atom operations on atoms and atom expressions. An atom expression must be enclosed in square brackets, if it is not a single simple atom symbol...
2020-06-08, 432👍, 0💬

Molecule FYI-1000173
Molecule Summary: ID: FYI-1000173 SMILES: CC(C)N(C)C(=O)c2ccc(C#CCCc1ccc (Cl)cc1)cc2Received at FYIcenter.com on: 2020-10-12
2020-10-20, 431👍, 0💬

JSME User Interface Menu Icons
What are JSME user interface menu icons? JSME user interface menu icons are organized into 3 groups: 1. Action Icons - Located on in the first icon bar on top of the editor. Actions icons allows you to perform the following actions: SMILES - Displays the SMILES string of everything in the editor. De...
2020-05-18, 431👍, 0💬

What Is "babel" Command
What Is "babel" Command? How to get command line help for Open Babel? "babel" Command is the command to invoke Open Babel different functionalities by specifying different command options. You can use "babel -H" command to get help information on Open Babel command: fyicenter$ babel -H Open Babel co...
2020-09-15, 429👍, 0💬

What Is PK (Pharmacokinetic)
What Is PK (Pharmacokinetic)? PK (Pharmacokinetics) describes the drug concentration-time courses in body fluids resulting from administration of a certain drug dose. More precisely, PK describes how the body reacts to a drug in terms of ADME (Absorption, Distribution, Metabolism, and Excretion). In...
2021-05-16, 428👍, 0💬

"babel -d" Command - Delete Hydrogens from Molecule Data
How to delete hydrogen atoms from molecule data during data conversion? If hydrogen atoms of a molecule are included in the input data source, you can use the "babel" generic option "-d" remove those hydrogen atoms during the molecule data conversion process. Here is an example of using the "-d" opt...
2020-07-15, 428👍, 0💬

Migrate JME Applet to JSME JavaScript
How to migrate my old JME Applet Web pages to use JSME JavaScript? If you have old Web pages that use the JME Applet molecule editor, you migrate your old pages to use JSME by making 2 changes: 1. Load JSME JavaScript library using a "script" tag in the "head" tag. &lt;script type="text/javascri...
2020-05-18, 426👍, 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, 425👍, 0💬

"babel -i fs ... -s query_file" - Substructure Search
Why am I getting no results with "babel -i fs ... -s query_file" command? It should perform a substructure search in a fastsearch index file. According to the "babel -H fs" help document, you can perform a substructure search in a fastsearch index file with the query molecule stored in a file in any...
2020-05-25, 423👍, 0💬

Running Open Babel on CentOS
Where to find FAQ (Frequently Asked Questions) on running Open Babel on CentOS? Here is a list of tutorials to answer many frequently asked questions compiled by FYIcenter.com team on running Open Babel on CentOS. Open Babel Installation Options on CentOS "DNF/YUM search" - No Open Babel Binary Pack...
2020-10-20, 422👍, 0💬

Search Open Babel RPM Packages for CentOS
How to search for Open Babel RPM binary packages for CentOS computers? You can follow this tutorial to search for Open Babel RPM binary packages for CentOS computers. 1. Before searching the Internet for any RPM binary packages, you need to know the architecture type of your computer. This can be do...
2020-10-20, 422👍, 0💬

"babel -ofpt -xs" - Display Fingerprint Fragments
How to Display Fingerprint Fragments using "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 fingerprin...
2020-12-02, 420👍, 0💬

Open Babel History and Releases
When Open Babel was first developed? And how many Open Babel releases are there? The original Babel was written by Pat Walters and Matt Stahl in 2001, based on the "convert" program by Ajay Shah. The original Babel is a remarkable chemistry file conversion tool. Pat Walters and Matt Stahl rewrote Ba...
2020-09-15, 420👍, 0💬

"babel -i fs ... -s ... -at n" - Top n Similarity Search
How to perform a top 10 similarity search using the fastsearch index file with the "babel" command? If you want to perform a top n similarity search using the fastsearch index file, you can use the following "babel" command syntax: babel -i fs index_file output_section -s query_molecule -at n -aa In...
2020-08-25, 419👍, 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, 417👍, 0💬

What Is Drug ADME
What Is drug ADME (Absorption, Distribution, Metabolism, and Excretion)? Drug ADME (Absorption, Distribution, Metabolism, and Excretion) are primary steps the human body handles a drug in the body. Step 1. Drug absorption: This is how the drug enters the blood -- usually from tablets or capsules in ...
2021-11-01, 414👍, 1💬

💬 2021-11-01 Wendy Wilson: As one of leading providers in genome editing field, Creative Biogene CRISPR/Cas9 PlatformCB provides comprehensive CRISPR libra...

<< < 1 2 3 4 5 6 7 8 9 10 11 > >>   Sort: Date