alex-l-m cod2mol issues

alex-l-m / cod2mol

Download organometallic crystal structures from the Crystallography Open Database by doi, and extract molecules from the crystal as mol files. Also downloads from the Cambridge Structural Database if their proprietary Python API is available

BSD 3-Clause "New" or "Revised" License

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issues

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Add xyz coordinates to Cauldronoid format output

#7 alex-l-m opened 2 years ago
1
Output Cauldronoid tables with formal charge

#6 alex-l-m closed 2 years ago
1
Save mol instead of mol2

#5 alex-l-m closed 2 years ago
1
Save multinucleate molecules

#4 alex-l-m closed 2 years ago
1
Save multiple file types

#3 alex-l-m opened 2 years ago
0
Restore COD downloading in the CSD branch and merge back to main

#2 alex-l-m opened 2 years ago
0
cod2mol modified version

#1 cypark0411 closed 3 years ago
1

alex-l-m / cod2mol

issues

Add xyz coordinates to Cauldronoid format output

Output Cauldronoid tables with formal charge

Save mol instead of mol2

Save multinucleate molecules

Save multiple file types

Restore COD downloading in the CSD branch and merge back to main

cod2mol modified version