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"obabel -L formats" - List of File Formats Supported
This section provides a list of molecule file formats supported by Open Babel obtained by the 'obabel -L formats' command.
2023-11-28, 293🔥, 2💬

💬 2023-11-28 Herong: sh, the error message indicates that Open Babel is not able to read the input file torus.mop as a MOPAC Cartesian file. Here is ...

💬 2023-11-26 sh: Hi , First thanks second I tried obabel torus.mop -o orcainp tor.orcainp but is says "Invalid format in geometry specification"

What Is Canonical SMILES
This section provides a quick introduction of Canonical SMILES, uniquely identifies each molecule structure with single unique SMILE string.
2023-11-02, 855🔥, 1💬

💬 2023-11-02 Magästica: Between canonical and isomerical smiles, what is the main difference? Is there a different purpose between smiles?

RDKit Substructure Search with SMARTS
This section provides a tutorial example on how to perform substructure search with a MARTS parttern using RDKit library.
2023-10-27, 1621🔥, 2💬

💬 2023-10-24 Herong: Starlet, I not sure if I fully understand you question. Can you give more examples?

💬 2023-10-10 Starlet Yuan: Hi ! I have a question. how to search a SMARTS substructure in another substructure ? For example, search "[Ch]" in "[Ch]C[Ch]" ...

SDF (Structure Data File)
This chapter provides quick introductions about molecules, molecular formula, atomic bonds and molecule structures.
2023-05-04, 435🔥, 1💬

💬 2023-05-04 Siobhan: This is so helpful to me. Thank you so much!

Compile PyMol Source Code
This section provides a tutorial on how to download PyMol open source edition source code and compile it on macOS. Compilation failed with 'GL/glew.h' file not found.
2023-02-19, 332🔥, 2💬

💬 2023-02-19 Herong: Markf, I will try it. Thanks!

💬 2023-02-18 Markf: You need to install the glew-devel library

Open Babel Installation Options on Linux
This section provides a quick introduction of Open Babel installation options for Linux computers.
2022-12-27, 528🔥, 1💬

💬 2022-12-27 ion kim: I am pharmacist from South Korea. I work in Romania. I want take this software in my Linux computer. Thank you!

Zoom In and Out on PyMol
This section provides a tutorial on how to zoom in and out the viewing window on PyMol.
2022-11-20, 3188🔥, 2💬

💬 2022-11-20 Anyos: thank you ! it helped me a lot!

rdkit.Chem.Draw.rdMolDraw2D.MolDraw2DSVG - Molecule SVG Image
This section provides a quick introduction on the rdkit.Chem.Draw.rdMolDraw2D.Mo lDraw2DSVGclass, which creates 2D molecule drawings in SVG format.
2022-10-01, 1616🔥, 0💬

"obabel -h/-d" - Add/Remove Hydrogens in Molecule Data
This section provides a tutorial example on how to add or remove implicit hydrogen atoms in molecule data using Open Babel 'obabel' command.
2022-10-01, 1597🔥, 0💬

rdkit.Chem.rdFMCS - Maximum Common Substructure
This section provides a quick introduction on rdkit.Chem.rdFMCS module in RDKit library that provides functionalities to find the MCS (Maximum Common Substructure) of a set of molecules.
2022-10-01, 1318🔥, 0💬

RDKit m.HasSubstructMatch(s) - Substructure Match
This section provides a tutorial example on how to perform substructure match with the m.HasSubstructMatch(s) method in RDKit library.
2022-10-01, 1231🔥, 0💬

MolToImage/MolToFile - Molecule PNG Image
This section provides a tutorial example on how to use rdkit.Chem.Draw.MolToImage(m) and rdkit.Chem.Draw.MolToFile(m, f) methods to generate molecule images in PNG format and store them in PIL objects or files.
2022-10-01, 1202🔥, 0💬

Install Open Babel on Windows Computers
This section provides a tutorial example on how to install Open Babel on a Windows computer.
2022-10-01, 1046🔥, 0💬

Molecule Substructure Search with RDKit
This chapter provides introductions and tutorial examples on substructure search with RDKit library. Topics include substructure match with HasSubstructMatch() and GetSubstructMatch() methods; using SMARTS patterms as substructures; aligning molecule orientation with substructure; finding MCS (Maxim...
2022-10-01, 1029🔥, 0💬

Install Open Babel with Anaconda
This section provides a tutorial example on how to install Open Babel in an Anaconda (or Conda) environment on any computer system platform: Windows, macOS or Linux.
2022-10-01, 980🔥, 0💬

Install Open Babel 2.4.1 from Source Code
This section provides a tutorial example on how to install Open Babel 2.4.1 from source code on CentOS 8 computers.
2022-10-01, 882🔥, 0💬

RDKit GenerateDepictionMatching2DStructure(m, s) - Substructure Orientation
This section provides a tutorial example on how to draw multiple molecules with the same orientation as a common substructure.
2022-10-01, 844🔥, 0💬

Molecule Similarity Based on Fingerprints with RDKit
This section provides a tutorial example on calculating molecule simularity based fingerprints using RDKit library.
2022-10-01, 842🔥, 0💬

StoneMIND Collector - Information Extraction System
This section provides a quick introduction of StoneMIND Collector, a free OCSR (Optical Chemical Structure Recognition) software provided by Stonewise.
2022-10-01, 794🔥, 0💬

rdkit.Chem.Draw.rdMolDraw2D.MolDrawOptions - Drawing Options
This section provides a quick introduction on the rdkit.Chem.Draw.rdMolDraw2D.Mo lDrawOptionsclass, which represents a set of 2D molecule drawing options.
2022-10-01, 760🔥, 0💬

rdkit.Chem.Draw.rdMolDraw2D.MolDraw2DCairo - Molecule PNG Image
This section provides a quick introduction on the rdkit.Chem.Draw.rdMolDraw2D.Mo lDraw2DCairoclass, which creates 2D molecule drawings in PNG format.
2022-10-01, 696🔥, 0💬

R-Group Decomposition with RDKit
This section provides a tutorial example on R-Group decompositions using RGroupDecompose() function in RDKit library.
2022-10-01, 685🔥, 0💬

Drawing Diagrams with MolDraw2DCairo and MolDraw2DSVG
This section provides a tutorial example on how to use MolDraw2DCairo and MolDraw2DSVG classes to add custom diagram elements to molecule 2-D images.
2022-10-01, 638🔥, 0💬

Open Babel Installation Options on macOS
This section provides a quick introduction of Open Babel installation options for macOS computers.
2022-10-01, 638🔥, 0💬

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