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"babel" vs. "obabel" Commands
What are the differences between "babel" and "obabel" commands? "babel" and "obabel" commands are two commands of the same Open Babel chemical data conversion program with slightly different command line syntaxes. You can see the syntax differences between "babel" and "obabel" commands by running th...
2021-07-19, 308👍, 0💬

"obabel ... -o svg" Command - Generate SVG from SMILES
How to generate a molecule SVG picture from a SMILES string? The easiest way to generate a molecule SVG picture from a SMILES string is to use the the "babel ... -o svg" command. For example, the following command generate a SVG picture of the tyrosine molecule from a SMILES string: fyicenter$ obabe...
2021-07-19, 301👍, 0💬

"babel ... -o svg" - Generating SVG Pictures
Where to find FAQ (Frequently Asked Questions) on using Open Babel to generate SVG Pictures from molecule input data? Here is a list of tutorials to answer many frequently asked questions compiled by FYIcenter.com team on using Open Babel to generate SVG Pictures from molecule input data. "babel -o ...
2021-07-19, 289👍, 0💬

"babel -... --..." Command - Generic Conversion Options
What are generic conversion options that I can use on "babel" commands for all input and output formats? "babel" commands supports a number of generic conversion options that applies all input and output formats as listed below: --addtotitle Append text to the current molecule title --addformula App...
2021-07-19, 287👍, 0💬

"babel" Command - Use "-o ..." as Output Delimiter
How to use "-o ..." flag as a delimiter to separate output file from input files in a "babel" command? The "-o ..." flag is otional, since "babel" command can implicitly determine the output data format from the file extension of output file name. However, it is important to use the "-o ..." flag as...
2021-07-19, 283👍, 0💬

"babel" Command - Output Data Destination and Format
How to specify Output Data Destination and Format for a "babel" command? "babel" command arguments and options are organized into 3 sections as shown in the following syntax to convert chemical data from input to output with specified options. babel input_section output_section option_section You us...
2021-07-19, 282👍, 0💬

"babel -o svg" Command - SVG Generation Options
What options can I use when generating SVG pictures from molecule input data? You can see a list of options supported by Open Babel when generating SVG pictures from molecule input data by running the "babel -H svg" command: fyicenter$ babel -V Open Babel 2.4.1 fyicenter$ babel -H svg svg SVG 2D dep...
2021-07-19, 279👍, 0💬

"babel" Command - Input Data Source and Format
How to specify Input Data Source and Format for a "babel" command? "babel" command arguments and options are organized into 3 sections as shown in the following syntax to convert chemical data from input to output with specified options. babel input_section output_section option_section You use inpu...
2021-07-19, 274👍, 0💬

"babel" Command - From STDIN To STDOUT
Can I use "babel" to convert chemical data from "stdin" to "stdout" without input and output files? Yes, you can use "babel" to convert chemical data from "stdin" to "stdout" without input and output files. Just use "-i ..." and "-o" flags to specify input data format and output data format. For exa...
2021-07-19, 267👍, 0💬

Molecule FYI-1000205
Molecule Summary: ID: FYI-1000205 SMILES: CCC(C)C1=C(C(=CC(=C1)C(C)(C)C) N2N=C3C=CC=CC3=N2)OReceived at FYIcenter.com on: 2020-12-12
2021-07-19, 109👍, 0💬

Molecule FYI-1000206
Molecule Summary: ID: FYI-1000206 SMILES: CC(C)(C)C1=CC(=C(C(=C1)N2N=C3C =CC=CC3=N2)O)C(C)(C)CReceived at FYIcenter.com on: 2020-12-12
2021-07-19, 108👍, 0💬

What Is PKNCA R Package
What Is the PKNCA R Package? The PKNCA R Package is designed to perform all Non-Compartmental Analysis (NCA) calculations for Pharmacokinetic (PK) data. The primary and secondary goals of the PKNCA package are to 1) only give correct answers to the specific questions being asked and 2) automate as m...
2021-06-20, 242👍, 0💬

Simple Pharmacokinetics Script in Python
What Is the Simple Pharmacokinetics Script in Python? Simple Pharmacokinetics Script in Python is developed by Alex Dickson and available at https://github.com/alexrd/pk. Features supported are: can implement an arbitrary sequence of doses; can specify absorption, elimination, distribution and bindi...
2021-06-20, 230👍, 0💬

Molecule FYI-1000381
Molecule Summary: ID: FYI-1000381 SMILES: Cl/C/1=C/C=C\\N=Cl1 Received at FYIcenter.com on: 2021-04-30
2021-06-20, 137👍, 0💬

Molecule FYI-1000380
Molecule Summary: ID: FYI-1000380 SMILES: Cc1n[nH]c(C)c1c2cn(C)c3c(C(=O) O)cccc23.ClReceived at FYIcenter.com on: 2021-04-22
2021-06-20, 133👍, 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, 278👍, 0💬

Molecule FYI-1000357
Molecule Summary: ID: FYI-1000357 SMILES: C1=CC=C(C2=CC=CC=C12)[C@H](N1C C[C@H](CC1)C(=O)NCCC1=CC=C(C=C 1)Cl)CReceived at FYIcenter.com on: 2021-04-15
2021-05-16, 219👍, 0💬

Molecule FYI-1000356
Molecule Summary: ID: FYI-1000356 SMILES: CC(=O)NC1==CC=C(O)C=C1 Received at FYIcenter.com on: 2021-04-14
2021-05-16, 179👍, 0💬

Molecule FYI-1000355
Molecule Summary: ID: FYI-1000355 SMILES: CC(=)NC1==CC=C(O)C=C1 Received at FYIcenter.com on: 2021-04-14
2021-05-16, 170👍, 0💬

"Rats" Data Frame in PK R Package
What Is the "Rats" Data Frame in PK R Package? "Rats" is an example data frame for drug concentrations measured after a single oral dose in female rats. 1. Install and load PK: > install.packages("PK") > library(PK) ********** PK Version 1.3-5********** 2. List data in "Rats": >...
2021-05-04, 236👍, 0💬

What Is PK R Package
What Is the PK R Package? The PK R Package is designed to perform all Non-Compartmental Analysis (NCA) calculations for Pharmacokinetic (PK) data. Functions provided in PK package: lee - Two-phase half-life estimation by linear fitting ci - Function to extract confidence interval(s) nca - Estimation...
2021-05-04, 229👍, 0💬

auc() Function in PK R Package
How to use the auc() function in PK R Package? auc() function in the PK R package provides you estimation of confidence intervals for the area under the concentration versus time curve in complete and incomplete data designs. Example from "Nedelman J. R., Gibiansky E. and Lau D. T. W. (1995). Applyi...
2021-05-04, 219👍, 0💬

Molecule FYI-1000377
Molecule Summary: ID: FYI-1000377 SMILES: PP Received at FYIcenter.com on: 2021-04-19
2021-05-04, 165👍, 0💬

Molecule FYI-1000379
Molecule Summary: ID: FYI-1000379 SMILES: Oc1cc(O)c2c(c1)OC(c1ccc(O)c(O) c1)C(OC1(c3ccc(O)c(O)c3)Oc3cc( O)cc(O)c3C(O)C1O)C2Received at FYIcenter.com on: 2021-04-20
2021-05-04, 162👍, 0💬

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