Atom Biology General Molecule Reaction Tools Trial Virus

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"babel" - FP2 Fingerprint Fragment Ends at Ring
What happens if a ring is in the molecule FP2 fragment 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 other words, the same atom in a ring should not appear twice in the same fragment pat... 2020-12-02, 1257🔥, 0💬

"babel -i fs ... -s ... -at score_range" - Similarity Search
How to perform a similarity search in a given score range using the fastsearch index file with the "babel" command? If you want to perform a similarity search in a specific score range using the fastsearch index file, you can use the following "babel" command syntax: babel -i fs index_file output_se... 2020-08-25, 1257🔥, 0💬

Install BioPerl Package with "cpanm"
How to install BioPerl package with "cpanm" command? Using "cpanm" command is the best option to install the BioPerl distribution package automatically as shown in this tutorial on a CentOS computer: 1. Make sure that you have "cpanm" command installed. If not run the command below: fyicenter$ sudo ... 2023-02-28, 1249🔥, 0💬

Export Chemical Structure in All Formats
How to export the chemical structure in all Formats? If you want to export the chemical structure from the Ketcher editor in all formats, you can call those get*() methods in chained promises as shown the HTML document below: &lt;html&gt; &lt;!-- export-structure-in-all-format s.htmlCopy... 2024-01-15, 1246🔥, 0💬

ketcher.getRxn() - Export Reaction in RXN Format
How to export the reaction structure in RXN format from the Ketcher with the ketcher.getRxn() method? To export the reaction structure in RXN format from the Ketcher, you can use the getRxn() method provided by the Ketcher API as shown in below: 1. Load the Ketcher editor in an "iframe" HTML element... 2023-12-10, 1228🔥, 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, 1222🔥, 0💬

Search for Related Items in NCBI with Bio.Entrez.elink()
How to Search for Related Items in NCBI with Bio.Entrez.elink() function? Bio.Entrez.elink() function allows you to find related items in a NCBI database for a given record. It uses the Entrez Web services provided by www.ncbi.nlm.nih.gov. Here is an example on how to find related items with the Bio... 2023-08-25, 1212🔥, 0💬

Read Stereoinformation from Input
How stereoinformation is being read from input data by Open Babel? Most molecule data files store stereoinformation in 3 ways: 0D, 2D, and 3D. 0D: Stereoinformation in 0 dimension is defined by parity (or chirality) at atom level. 2D: Stereoinformation in 2 dimension is defined by bond style as wedg... 2022-11-16, 1212🔥, 0💬

Ketcher Editor Interface
Where to find FAQ (Frequently Asked Questions) on Ketcher Editor Interface? Here is a list of tutorials to answer many frequently asked questions compiled by FYIcenter.com team on Ketcher Editor Interface. What Is Ketcher Editor Interface editor.struct() - Get Entire Structure editor.struct().atoms ... 2024-01-10, 1208🔥, 0💬

Start Online 3Dmol Viewer on Linux
How to start Online 3Dmol Viewer on my local server? If you have installed the Online 3Dmol Viewer in your home directory as shown in the previous tutorial, you can start and test it with these steps: 1. Go to the Online 3Dmol Viewer directory: fyicenter$ cd 3Dmol.js/packages/learning-env ironment2.... 2023-09-10, 1205🔥, 0💬

3Dmol.js Bug - data-ui=true Impacts on Selection
Why is the default style done after removing data-ui="true" in the embedded 3Dmol viewer? There seems to be code bug in the 3Dmol.js library. Here is an HTML code example, Embedded-Viewer-data-ui-Bug.ht ml,that contains 2 embedded viewers: one with data-ui="true" and the other without data-ui="true"... 2023-02-03, 1200🔥, 0💬

Play with Embedded 3Dmol Viewer
Where can I play with the Embedded 3Dmol Viewer? You can play with the Embedded 3Dmol Viewer below. Because there is a code bug in the 3Dmol.js library, you need to select "cid" to load a PDB protein, or select "pdb" to load a CID molecule.   x=1; Leave a message in the comment area, if you have any... 2022-12-26, 1195🔥, 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, 1190🔥, 0💬

"select=..." - Select Substructure in 3Dmol Viewer
How to select substructure in the Online 3Dmol Viewer? You can use the select={Selection} URL parameter to select a substructure in the loaded molecule and specify a different style than the whole molecule. https://3dmol.org/viewer.html? select={Selection}&amp;sty le={Style}&amp;select={Sel ect... 2023-09-07, 1189🔥, 0💬

"new window.ResizeObserver(this.resize)" Error
Why am I getting the "error creating viewer: TypeError: undefined is not a constructor" error at "new window.ResizeObserver(this.res ize)"?If you load a 3Dmol.js HTML file in an older Apple Safari Web browser, you will get the following error in the browser developer console. error creating viewer: ... 2023-09-07, 1175🔥, 0💬

$3Dmol.download('cid:...', ...) - Download CID Molecule
How to download molecule by CID with the $3Dmol.download() method? The syntax to download molecule by CID with the $3Dmol.download() method is shown below: $3Dmol.download("cid:{CID}", viewer, options, callback) -&gt; {$3Dmol.GLModel} viewer - The $3Dmol.GLViewer instance where the downloaded pr... 2023-01-11, 1175🔥, 0💬

UI Bug in Embedded 3Dmol Viewer
Why am I not able to load a PDB protein on the Embedded 3Dmol Viewer UI? The current version of Embedded 3Dmol Viewer has a small code bug. It labels the dropdown list for data loading incorrectly. It labels PDB as "cid" and CID as "pdb". For example, if you select "pdb" and enter "1YCR", you will s... 2022-12-26, 1167🔥, 0💬

"surface={...}" - Specify Surface Properties
How to turn on and specify surface properties using the "surface={...}" URL parameter in the Online 3Dmol Viewer? You can use the surface={key:value;key:value;. ..}URL parameter to turn on the Van der Waals surface with given properties. For example, the following URL turns on the Van der Waals surf... 2023-09-07, 1166🔥, 0💬

What Is Ketcher Indigo Interface
What is Ketcher Indigo interface? Ketcher Indigo interface is part of the Ketcher JavaScript API that allows you to use some Indigo Toolkit functionalities. To access Ketcher Indigo interface, you need to access the "ketcher" object as a property of the content "window" object of the "iframe" where ... 2023-11-13, 1154🔥, 0💬

addModel() - Add Model from Data
How to create a model from a molecule data string with 3Dmol.js addModel() methods? viewer.addModel() method in the $3Dmol.GLViewer class allows you to create a model from molecule data string: {$3Dmol.GLViewer} addModel(data, format, options) -&gt; {$3Dmol.GLModel} Here is an HTML code example,... 2022-12-26, 1137🔥, 0💬

indigo.generateImageAsBase64() - Generate Image as Base64
How to generate images of a given structure as a Base64 encoded string with the indigo.generateImageAsBase64() method? If you want to generate an image of a given structure in PNG, JPEG, or SVG format and Base64 encoded, you can use the indigo.generateImageAsBase64() method on the Ketcher Indigo int... 2023-11-09, 1135🔥, 0💬

Read Motif in JASPAR Format with Bio.motifs
How to Read Motif in JASPAR Format with Bio.motifs Module? The Bio.motifs.read() function allows to read motif files in several formats including JASPAR. 1. Download motif file in JASPER format by going to https://jaspar.genereg.net/mat rix/MA0080.5/and clicking the "JASPAR" download button. You see... 2023-07-05, 1135🔥, 0💬

"style={...};{...}" - Specify Multiple Styles
How to Specify Multiple Styles using the "style={...};{...}" URL parameter in the Online 3Dmol Viewer? If you want overlay the selected structure in multiple styles, you can provide a semicolons separated list of styles. For example, the following URL displays the protein structure overlaid in 2 sty... 2023-09-07, 1134🔥, 0💬

Use of Anonymous Function for 3Dmol.js
Why do some 3Dmol.js examples use anonymous function? There is no reason and no need to include 3Dmol.js code inside an anonymous function. There is no difference between using 3Dmol.js with anonymous function and without anonymous function. For example, the following HTML document, With-Anonymous-F... 2023-09-07, 1129🔥, 0💬

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Atom Biology General Molecule Reaction Tools Trial Virus