Acylation
commented
1 year ago 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
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