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Molecule FYI-1000047
Molecule Summary: ID: FYI-1000047 SMILES: Cc1c(C)c(C)c(C)c(C)c1C Received at FYIcenter.com on: 2020-05-18
2020-05-18, 574👍, 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, 573👍, 0💬

Substructure Search with Open Babel
Where to find FAQ (Frequently Asked Questions) on Substructure Search with Open Babel? Here is a list of tutorials to answer many frequently asked questions compiled by FYIcenter.com team on Substructure Search with Open Babel. "babel -s ..." Command - Substructure Search Substructure Search with Wi...
2020-06-08, 568👍, 0💬

Install Open Babel CLI RPM Package for CentOS
How to download and install Open Babel CLI (Command Line Interface) RPM package for CentOS computers? Open Babel CLI RPM package offers a number of pre-build command line tools for you convert and manipulate molecule data from one format to another format using Open Babel library. You can follow thi...
2020-10-10, 567👍, 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, 562👍, 0💬

"babel ... -o svg -xC" - Hide Terminal C in SVG
How to hide those C symbols for terminal carbon atoms in SVG with the "babel" command? If you want to hide those C symbols for terminal carbon atoms in SVG format, you can use the "-o svg -xC" option with the "babel" command. Here is how the "-xC" option is described in Open Babel help document: "C ...
2020-07-22, 561👍, 0💬

ebi.ac.uk - ChEMBL Compound Database
What is ebi.ac.uk ChEMBL Compound Database? ebi.ac.uk ChEMBL Compound Database contains about 2,000,000 molecule compounds, one of the largest molecule database in the world. Molecule Online Database - ChEMBL at ebi.ac.uk For more information, visit www.ebi.ac.uk/chembl/g/#browse /compounds.    ...
2020-04-17, 561👍, 0💬

What Is PK-PD Relation
What Is PK-PD (Pharmacokinetic-Pharmacodynam ic)relation? Since PK is mainly represented as a function of drug concentration over time, and PD is mainly represented as a function of drug efficacy over drug concentration, the PK-PD relation is represented as a function of by drug efficacy over time b...
2021-11-01, 560👍, 1💬

Molecule FYI-1000184
Molecule Summary: ID: FYI-1000184 SMILES: CC(C)CC1=NC=CN=C1OC Received at FYIcenter.com on: 2020-11-09
2020-12-02, 556👍, 0💬

What Is Ion
What Is Ion? An ion is a molecule that has a net electrical charge. Since the charge of the electron (considered negative by convention) is equal and opposite to that of the proton (considered positive by convention), the net charge of an ion is non-zero due to its total number of electrons being un...
2020-05-29, 556👍, 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, 551👍, 0💬

What Is Open Babel, Chemistry Toolbox
What Is Open Babel, Chemistry Toolbox? Open Babel, is a chemical toolbox designed to speak the many languages of chemical data. It's an open, collaborative project allowing anyone to search, convert, analyze, or store data from molecular modeling, chemistry, solid-state materials, biochemistry, or r...
2020-09-15, 551👍, 0💬

What Is Molecular Formula
What Is Molecular Formula? A Molecule Formula is an expression of element symbols and numbers of atoms of same element types that bonded together to form the molecule. If the number of atoms of an element type is 1, it is omitted from the formula. If the number of atoms of an element type is greater...
2020-04-16, 551👍, 0💬

Introduction to Open Babel
Where to find FAQ (Frequently Asked Questions) on basic understanding of Open Babel, Chemistry Toolbox? Here is a list of tutorials to answer many frequently asked questions compiled by FYIcenter.com team on basic understanding of Open Babel, Chemistry Toolbox. What Is Open Babel, Chemistry Toolbox ...
2020-05-21, 549👍, 0💬

Molecule FYI-1000042
Molecule Summary: ID: FYI-1000042 SMILES: CC(=O)OC1CC2CCC1(C2(C)C)C Received at FYIcenter.com on: 2020-04-21
2020-04-21, 543👍, 0💬

Molecule FYI-1000171
Molecule Summary: ID: FYI-1000171 SMILES: C1=CC(=C(C=C1C2=C(C(=O)C3=C(C= C(C=C3O2)O)O)O)O)OReceived at FYIcenter.com on: 2020-10-05
2020-10-10, 538👍, 0💬

Understanding "babel" Command Line Syntax
Where to find FAQ (Frequently Asked Questions) on understanding "babel" Command Line Syntax? Here is a list of tutorials to answer many frequently asked questions compiled by FYIcenter.com team on understanding "babel" Command Line Syntax. What Is "babel" Command "babel" Command - Input Data Source ...
2020-05-24, 537👍, 0💬

List of File Formats Supported by Open Babel
How to get a list of File Formats Supported by Open Babel? You can use "babel -L formats" command to get a list of File Formats Supported by Open Babel: fyicenter$ babel -L formats abinit -- ABINIT Output Format [Read-only] acr -- ACR format [Read-only] adf -- ADF cartesian input format [Write-only]...
2020-07-15, 536👍, 0💬

Molecule FYI-1000186
Molecule Summary: ID: FYI-1000186 SMILES: CCC/C=C/C=O Received at FYIcenter.com on: 2020-11-09
2020-12-02, 533👍, 0💬

Open Babel Installation Options on CentOS
What are the options for installing Open Babel on CentOS computers? There are a number of options for installing Open Babel on CentOS computers: 1. Install Open Babel with a newer software package manager like DNF/YUM. This is the easiest option to install Open Babel on CentOS computers, if someone ...
2020-10-20, 532👍, 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, 530👍, 0💬

Molecule FYI-1000166
Molecule Summary: ID: FYI-1000166 SMILES: FC(F)=C(H)F Received at FYIcenter.com on: 2020-09-20
2020-09-30, 530👍, 0💬

"babel -x..." Command - Extra Output Writing Options
How to pass extra options for "babel" to write output data of a specific format? If you want to pass extra options for "babel" to write output data of a specific format, you need to use one or more "-x..." options in the "babel" command line as shown in the following syntax: babel input_section outp...
2020-07-15, 530👍, 0💬

Structure Display Command on Open Babel GUI
How to change the display command on Open Babel GUI? By default, Open Babel GUI uses Firefox to display molecule structure. If you don't have Firefox installed, you will get an error: Obgui Error: Execution of command "firefox ..." failed. System cannot find the file. To fix the problem, you can cha...
2022-05-31, 529👍, 0💬

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