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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, 786🔥, 0💬

Molecule FYI-1002884
Molecule Summary: ID: FYI-1002884 Names: InChIKey: NFUHGIUBDKRZQY-UHFFFAOYSA-N SMILES: COC(=O)CCCNC(=O)c1cc(S(N)(=O)= O)c(Cl)cc1S(=O)(=O)Cc2ccccc2Received at FYIcenter.com on: 2023-04-25
2023-05-09, 785🔥, 0💬

Parity and Stereo with Open Babel
Cam Open Babel support stereoinformation represented by the Parity Code and Stereo Code in SDF/Mol files? Yes. Open Babel can support stereoinformation represented by the Parity Code and Stereo Code in SDF/Mol files. But you should use Open Babel 2.4.1 and newer versions. Open Babel 2.3.1 seems to h...
2021-03-07, 784🔥, 0💬

Molecule FYI-1002031
Molecule Summary: ID: FYI-1002031 Names: InChIKey: QARLNMDDSQMINK-BVRKHOPBSA-N SMILES: Cc4c(Nc2nccc3cc(CN1CC[C@@H](O) C1)cnc23)cccc4c8cccc(c7nc6cc(C N5CC[C@@H](C(=O)O)C5)cc(C#N)c6 o7)c8CReceived at FYIcenter.com on: 2023-01-19
2023-01-20, 783🔥, 0💬

Molecule FYI-1002035
Molecule Summary: ID: FYI-1002035 Names: InChIKey: JZRWCGZRTZMZEH-UHFFFAOYSA-N SMILES: CC1=C(SC=[N+]1CC2=CN=C(N=C2N)C )CCOReceived at FYIcenter.com on: 2023-01-20
2023-01-20, 782🔥, 0💬

PK/PD Basic Concepts
Where to find FAQ (Frequently Asked Questions) in understanding PK/PD (Pharmacokinetic/Pharmacodynam ic)Basic Concepts? Here is a list of tutorials to answer many frequently asked questions compiled by FYIcenter.com team in understanding PK/PD (Pharmacokinetic/Pharmacodynam ic)Basic Concepts. What I...
2021-04-17, 780🔥, 0💬

Molecule FYI-1000463
Molecule Summary: ID: FYI-1000463 SMILES: c12c([C@H]([C@@H]([C@H](O1)c1c cc(c(c1)O)O)O)c1c3c([C@@H]([C@ @H]([C@H](O3)c3ccc(c(c3)O)O)O) c3c4c(C[C@H]([C@H](O4)c4ccc(c( c4)O)O)O)c(cc3O)O)c(cc1O)O)c(c c(c2)O)OReceived at FYIcenter.com on: 2021-07-16
2021-08-01, 779🔥, 0💬

"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, 779🔥, 0💬

Molecule FYI-1003294
Molecule Summary: ID: FYI-1003294 Names: InChIKey: RLJQKMDDWVEIGY-UHFFFAOYSA-N SMILES: COc3cccc(c2ncc(c1ccccc1C)o2)c3 OCReceived at FYIcenter.com on: 2023-05-31
2023-06-19, 778🔥, 0💬

Molecule FYI-1002047
Molecule Summary: ID: FYI-1002047 Names: ACETOSALIC ACID; BAYER; ASPIRIN; InChIKey: BSYNRYMUTXBXSQ-UHFFFAOYSA-N SMILES: CC(=O)OC1=CC=CC=C1C(=O)O Received at FYIcenter.com on: 2023-01-24
2023-01-24, 777🔥, 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, 777🔥, 0💬

Wedge/Hash Bond Changed by Open Babel
Why some Wedge/Hash Bonds are Changed by Open Babel? Sometimes, you may have an Wedge/Hash bond in the input data to specify a stereo center. When you convert the input data with Open Babel, you will see that the stereo center is identified with a different Wedge/Hash bond. For example, the followin...
2023-08-17, 776🔥, 0💬

Molecule FYI-1002202
Molecule Summary: ID: FYI-1002202 Names: InChIKey: FYXKMVWBJZYXCE-FLGRVFGASA-N SMILES: O=C2c1ccccc1C(=O)C27C(c3ccccc3 )C(N(=O)=O)C(c5ccc(OCc4ccccc4) cc5)C6CCCCC67OReceived at FYIcenter.com on: 2023-02-05
2023-02-28, 776🔥, 0💬

"babel ... -o fs" - Generate Fastsearch Index
What is Open Babel Fastsearch Index file? How to generate it with the "babel" command? Fastsearch index file is an Open Babel specific binary file that stores pre-calculated fingerprints and their indexes for multiple molecules. Fastsearch index file can improve similarity search significantly faste...
2020-08-25, 775🔥, 0💬

PK/PD Tutorials
Where to find molecule FAQ (Frequently Asked Questions)? I want to learn more about PK/PD (Pharmacokinetic/Pharmacodynam ic).Here is a large collection of tutorials to answer many frequently asked questions compiled by FYIcenter.com team about PK/PD (Pharmacokinetic/Pharmacodynam ic):PK/PD Basic Con...
2021-04-17, 774🔥, 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, 774🔥, 0💬

Molecule FYI-1002474
Molecule Summary: ID: FYI-1002474 Names: InChIKey: BRXSUDPDZCGKBW-UHFFFAOYSA-N SMILES: O=C(c1ccccc1)C8C3OC(c2cc4c(cc2 3)C6OC4C(C(=O)c5ccccc5)C6C(=O) c7ccccc7)C8C(=O)c9ccccc9Received at FYIcenter.com on: 2023-04-03
2023-04-26, 773🔥, 0💬

Molecule FYI-1000305
Molecule Summary: ID: FYI-1000305 SMILES: CCc1ccc(O)c(/N=N/c2ccc(C)cc2C) c1Received at FYIcenter.com on: 2021-04-05
2022-07-01, 773🔥, 0💬

"Difficulty opening ..." Error Using Fastsearch Index
Why am I getting this "Difficulty opening ..." error using Fastsearch Index files? When you are using a fastsearch index file as the input, you must keep the original molecule data files in the original location, because the index file has references to the original data files. If those original dat...
2020-08-25, 772🔥, 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, 772🔥, 0💬

Molecule FYI-1002893
Molecule Summary: ID: FYI-1002893 Names: InChIKey: YZJMQWTUVKKLNZ-UHFFFAOYSA-N SMILES: NS(=O)(=O)c3cc(C(=O)NC1CCCCC1) c(S(=O)(=O)Cc2ccccc2)cc3ClReceived at FYIcenter.com on: 2023-04-25
2023-05-09, 771🔥, 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, 771🔥, 0💬

Molecule FYI-1002032
Molecule Summary: ID: FYI-1002032 Names: InChIKey: BDAGIHXWWSANSR-UHFFFAOYSA-N SMILES: O=CO Received at FYIcenter.com on: 2023-01-20
2023-01-20, 770🔥, 0💬

"obprobe" - Create Electrostatic Probe Grid
What Is "obprobe" command? How to use it to optimize the geometry and minimize the energy for a given molecule? "obprobe" command is a command line tool provided in the Open Babel package that allows you to Create Electrostatic Probe Grid for a given molecule. Here is the user manual of the "obprobe...
2020-10-26, 770🔥, 0💬

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