Include Sketcher

[Acylation]

Use https://github.com/reymond-group/smilesDrawer as SMILES Parser

Notice: The SMILES drawer module implements the complete OpenSMILES specification except for square planar, trigonal bipyramidal and octahedral chirality. These types of chirality are, according to the specification, only implemented by very few SMILES systems and we did not encounter them in any of the organic molecule databases known to us. In addition, the proposed extensions, including external R-groups, polymers and crystals, atom-based double bond configuration, radical centers and twisted SMILES, provided by the OpenSMILES specification are not supported.

Comment: The chiralities described above are useful in coordination chemistry, work on a patch, or use other package rather than this.

Tutorial: https://smilesdrawer.surge.sh/use.html

Use Ketcher-react as 2D Sketcher

3Dmol.js as 3D Render

RDkit.js & openbabel as self-development core

[Acylation]

索引: https://blog.sciencenet.cn/blog-1213210-1250066.html
JavaScript介绍: https://jcheminf.biomedcentral.com/articles/10.1186/s13321-019-0331-1

Open

• JSME https://jsme-editor.github.io https://github.com/jsme-editor/jsme-editor.github.io/tree/main/
• Kekule.js http://partridgejiang.github.io/Kekule.js/ https://github.com/partridgejiang/Kekule.js

GPL

• https://web.chemdoodle.com/installation/download/
• jsmol 可以处理cif