This introduction was what I was searching for the past week. It is such an amazing introduction to get started on the rdkit lib. Thank you so much!
@rafikmenacer70074 жыл бұрын
Thank you very much you saved me! I tried to install unsuccessfully RDKit, but now with google colab, it became easy, thank you again
@ahmetsarigun4 жыл бұрын
I am very happy for your sharing. Please, could you create a playing list as "Introduction to RDKit" on your channel that we could follow your videos easily? Hope more videos will come. Thanks for your sharing :)
@JanJensenCopenhagen4 жыл бұрын
Glad you like the videos. I have made a playlist for machine learning where I'll include any RDKit videos I make kzbin.info/aero/PLVxAq6ZYPp33b1n21cpeiY7Brollt13_6
@ahmetsarigun4 жыл бұрын
@@JanJensenCopenhagen Thanks :)
@WelingtonSilvaMusica3 жыл бұрын
It's beeing much important for me these videos, thanks!
@ayuameliatulshahilah8 ай бұрын
Hello Sir, I am trying to learn based on what you show in your video. I encountered a problem when I wanted to do smiles_list. The picture doesn't come out as output? Already copy one by one based on video. Your help is truly appreciated.
@ewanfraser Жыл бұрын
Is there a guide to how to get to where you start this video? I installed python and miniconda but I’m totally lost trying to follow the RDKit setup page.
@yanzichen45283 жыл бұрын
hello I use the code but it has a mistake just said there is no rdkit module.but sometimes before,it was true.how can I deal with it? thanks
@ramachava12932 жыл бұрын
Hello sir Please tell me what is the use , benefits for Rdkit. I have to know sir .
@thefluffypanda23 жыл бұрын
On most text editors simply typing in your variable name won’t print out the molecule. Even if you print it, it will just say “mol from this smile”xxxxx” “ and won’t actually show the compound. Anyway to get around this?
@JanJensenCopenhagen3 жыл бұрын
This only works in Python notebooks AFAIK
@thefluffypanda23 жыл бұрын
@@JanJensenCopenhagen I’m using spyder which is an anaconda editor, so built for python, do you think it would be possible to use a gui for the representation or will it simply only work in python notebooks? Appreciate the help!
@bariskurt0072 жыл бұрын
what is this for? can we perform QM calculations?
@timithyboring59644 жыл бұрын
Hi sir, How does one install this on windows? Thanks
@yanzichen45283 жыл бұрын
I just conda.I think you can visit Rdkit GuanWang.It write clearly
@rozgol27064 жыл бұрын
Hello could you please introduce me One program to convert Fasta format to smiles cod ?
@jaskirat78094 жыл бұрын
Hey Jan, I was trying to install rdkit on my local machine. Is there a way i can install it without using conda??
@JanJensenCopenhagen4 жыл бұрын
I suggest posting your question to the RDKit mailing list: sourceforge.net/p/rdkit/mailman/
@jaskirat78094 жыл бұрын
@@JanJensenCopenhagen Okay Thanks!!
@ExploreMalaya3 жыл бұрын
Thank you sir . really your explanations are next level !!
@nickcarp57324 жыл бұрын
Basically , I have semi-large molecules and I would like to read off the functional groups of the indane ring within them. Any ideas?
@JanJensenCopenhagen3 жыл бұрын
I'm not sure what you mean. I suggest posting your question on the RDKit mailing list sourceforge.net/p/rdkit/mailman/. Give a specific example, i.e. here is my input molecules and here is what I would like as output.
@nickcarp57323 жыл бұрын
@@JanJensenCopenhagen for example, if I input the molecule for phenol (ring structure) how do I parse through the SMILES string to output the OH group?
@JanJensenCopenhagen3 жыл бұрын
@@nickcarp5732 have a look at www.rdkit.org/docs/GettingStartedInPython.html#other-fragmentation-approaches
@nickcarp57323 жыл бұрын
@@JanJensenCopenhagen thank you
@sanjanaaa179 ай бұрын
@@nickcarp5732 hi were you able to find out a solution to this? I am working on a similar project
@faridehabdollahi17033 жыл бұрын
Hi, Thanks for your useful tutorial. Is it possible to convert a list of molecules symbols into there smiles with RDKit? And how? Thank you so much