Thank you for this nice little tutorial. I'm a chemist and just started to get more into cheminformatics ... watching your video was a great start. I would love to see more like that. :-)
HI! I appreciate your great effort in introducing a tutorial of RDKit. Would it be possible to perform quantum computational studies such as calculation of Fermi energy?
Haloo, I have 1milion compounds retrieved from chembl dB. I want to build 3D mol2 structures from each smales and calculate as much as descriptors calculation for ML model. How to do that with RDkit?
Thanks, great video. I have learned a bit Rdkit as well, but I am not sure if we could use it to analyze the reaction mechanism, like how cool it would be if we could generate an electron pushing arrow image automatically.
Hey is there any function in Rdkit which can convert the smiles text into the corresponding IUPAC Name or compound name for eg: we know that 'C' is the smiles format of methane so is there any function to which we provide smiles as an input and provide u Methane as an output
Hello , i an excel sheet of compounds and i need to find the aromatic rings in the compound by iterating through compunds. But what is condition to find aromatic rings.
Hi, Thanks for your useful tutorial. Can you please tell me are there any methods for converting a list of molecules to their smiles code with RDKit package and how? Thanks
Thank you for this nice little tutorial. I'm a chemist and just started to get more into cheminformatics ... watching your video was a great start. I would love to see more like that. :-)
Thank you for the very descriptive and useful introduction! Please keep it going - I would be happy to see more
I was not aware of the RDKit tooling this is really helpful!
Hi. I am learning Conputational chemistry. I hope you will post more videos related to chemistry. Thank you so much for your tutorial.
I m from Brasil, well done machine learning
I hope you will upload a lot of videos realted to Chemistry in the future. I am studying computation chemistry. I am using python
Great video! It's a topic I also intend to tackle on my channel. Thank you for your work! 👍
I totally needed that.
thanks
great intro tutorial learning how to import from online databank but the background music is horrible. Easily getting diverted.
Super! 👏🏻
Great course.
HI! I appreciate your great effort in introducing a tutorial of RDKit. Would it be possible to perform quantum computational studies such as calculation of Fermi energy?
Haloo, I have 1milion compounds retrieved from chembl dB. I want to build 3D mol2 structures from each smales and calculate as much as descriptors calculation for ML model. How to do that with RDkit?
Thanks, great video. I have learned a bit Rdkit as well, but I am not sure if we could use it to analyze the reaction mechanism, like how cool it would be if we could generate an electron pushing arrow image automatically.
Great tutorial, thank you!
Hello sir
I am Ph.D in physical chemistry .How will I learn quickly python.
Hello Sir,
How can I simulate NiO @ZnO
Hey is there any function in Rdkit which can convert the smiles text into the corresponding IUPAC Name or compound name
for eg: we know that 'C' is the smiles format of methane so is there any function to which we provide smiles as an input and provide u Methane as an output
Hello , i an excel sheet of compounds and i need to find the aromatic rings in the compound by iterating through compunds. But what is condition to find aromatic rings.
Hi,
Thanks for your useful tutorial.
Can you please tell me are there any methods for converting a list of molecules to their smiles code with RDKit package and how?
Thanks
I believe you can use a pandas library and the function Chem.MolToCXSmiles from RDKit to achieve that.
Hi Bernard, nice tutorial. I'm getting an import error when I run 'from rdkit import chem' jupyter can see the path but just can't do it.
ua-cam.com/video/ERvUf_lNopo/v-deo.html
thank you!!!
Great. Can you do how rk do chemical enumeration?
Hello sir
I'm a PG (organic chemistry) student. Could you please. Tell me some chemistry related IT courses.
Thank you
And thank you for video
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