Hello everyone,
I am trying to align two chemicals using their pdb files with the following
script:
*refMolwithH = Chem.MolFromPDBFile(sys.argv[1])*
*s = sys.argv[2]*
*prbMolwithH = Chem.MolFromPDBFile(s)*
*idx=s.find('_')*
*chemB= s[:idx]*
*rdDistGeom.EmbedMolecule(prbMolwithH)*
Hi Phuong,
could you please send me the PDB files you are trying to align? You may
reply to me directly.
Cheers,
p.
On 08/20/18 19:02, Phuong Chau wrote:
Hello everyone,
I am trying to align two chemicals using their pdb files with the
following script:
*refMolwithH =
Dear Ali,
Please run first the following code, which may help you:
```python
import numpy as np
np.argsort(rfregress.feature_importances_)[::-1]
```
The `argsort` will return the indexes of the important features in
ascending order and [::-1] reverses the order.
The indexes for feature
Hello rdkit,
This might be trivial but I am beginner and don't know how to do it.
I am building a simple model to predict target property. I have pandas
dataframe (df) whose columns are 'SMILES' and 'Target'.
#calculating the descriptors as below:
llDescp=[name[0] for name in
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