成药性分析
ADMET Crystal Ball
HRGCN 使用指引
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分析样例
使用指引 - ADMET Crystal Ball (10-28 15:35 更新)
SMILES: Simplified Molecular Input Line Entry System. as a simple yet comprehensive chemical language in which molecules and reactions can be specified using ASCII characters representing atom and bond symbols. Learn about SMILES...
JSME Molecule Editor by Peter Ertl and Bruno Bienfait: The editor is able to export molecules as SMILES, MDL/Symyx/Accelrys Molfile or in its own compact format (one line textual representation of a molecule or reaction including also atomic 2D coordinates). The SMILES code generated by the JSME is canonical, i.e. independent on the way how the molecule was drawn. Basic Instructions of JSME...
A molecule data file .sdf, .mol or .mol2 is supported.
A SMILES list file as .csv, .xls or .xlsx with SMILES provided as first column or a column named "smiles".
Multiple SMILES reports could be switched in a list popuped by clicking on the left-top above the 2D view, and it's downloadable at the bottom of the list.
2D view of molecular structure is rendered with JSME Molecule Editor. It's displayed in top left area and could also viewed in JSME by clicking the right COPY icon (the SMILES text is copied into clipboard at the same time).
3D view of molecular structure is rendered with 3Dmol.js. Click the icon " 3D" on the right-top corner to popup the view.
通过上传文件 - ADMET Crystal Ball
支持格式 .sdf, .mol, .mol2, .csv/.xls/.xlsx
文件样例： smiles.csv | demo.sdf | demo.mol2
