For example: is there a way to convert CH4 to Methane, C2H4 to Ethene, and other carbon compounds in Javascript? ...
For example: is there a way to convert CH4 to Methane, C2H4 to Ethene, and other carbon compounds in Javascript? ...
In Python, I am trying to break a SMILES string into a list of valid SMILES elements. I wanted to ask if RDKit already has a method to do this kind of ...
I am a beginner in machine learning (using mainly pytorch based packages). I would like to get the uncertainty interval for the prediction that the mo ...
I'm trying to get SMILES chemical similarity using RDKIT. My dataframe "subs_df" contains 2 columns where one of them contains SMILES data. The e ...
I am attempting to use graph theory, via Python, in order to verify whether molecular fragments are valid substructures of larger molecules. Let us se ...
I'm pretty new to python so sorry if this is a silly question. I'm trying to follow the code found here: https://baratilab.github.io/AugLiChem/instal ...
I have alkene molecules of formula C9H17B. How can I separate these molecules into three classes, one being the class that has C-B-H2, one that has C2 ...
''' mol_object_list = [] for mol in str_smiles: Chem.MolFromSmiles(mol) mol_object_list.append(mol) ''' ''' TypeError: No registered converter was ...
I am trying to use RDKit to enumerate large libraries of compounds and output the result as a single column of SMILES strings in a CSV file. I was abl ...
Can anyone tell me when I should use FingerprintMols.FingerprintMol instead of Chem.RDKFingerprintwhen making molecule fingerprints? These are the two ...
I'm trying to change the font type of the atom labels in RDKIT. The default font type is 'sans'. I ran this code on colab: But it seems that the fo ...
I'm currently working with peptide data and am trying to extract a atom-pair fingerprint from a peptide dataset, to be used in a machine learning clas ...
How to classify compound computationally using RDkit or other libraries? For example, how to tell if a compound is a halide, Amine or Alcohol? Does RD ...
I generated a bunch of conformers for a molecule. For each conformed, I want to save the coordinates in a SDF file. I tried the following, but the coo ...
My question is: is there any algorithm that can convert a SMILES structure into a topological fingerprint? For example if glycerol is the input the an ...
I have a .dat file that looks like this. This .dat file appears to be haphazardly created. As far as I can tell, the columns are separated by varyi ...
I have a data set of enzyme sequences and a target variable to predict. The process I am doing is transforming sequences into smiles and then get num ...
I’m wondering if there’s a way to get SMILES strings starting from a pandas data frame that looks like this: Basically, I want to perform a regress ...
I'm trying to convert chemical structures to ECFP data. Buy, I have a problem with the folding steps. I understand all of the processes of generating ...
When drawing structures with RDKit, the atom label font size and the ring size are not in a good proportion. The labels are either too small or too la ...