MolScore products
preselect  compounds
which display the highest probability to become a successful drug.

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SDF-files and SD-format

Chemical information can be exchanged by using SD-Format (structure data format). It includes multiple chemical structures and additional data about each structure. Here is an example:

The first three lines can contain general information about the molecule (e.g. substance name, version number, software used).

The overall number of the atoms and of the bonds is stated in the fourth line in this case 7 atoms and 7 bonds.

The following lines contain the x-, y-, and z-coordinates and the atom types of each atom in the molecule.

At the end, the bonds between the atoms are described. The use of delocalised bond types can lead to misunderstandings. This bond type is not recommended and should not be used.

Additional information about the molecule can be included after the END-line. The type of information is displayed in brackets, e.g. > <IDENTIFIER NAME>.

 
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