I am working on a project where I need to group molecules in a database by their ID and perform operations on the resulting matrix. I am using Python ...

For example: is there a way to convert CH4 to Methane, C2H4 to Ethene, and other carbon compounds in Javascript? ...

Question: How to convert atom indices into mol file? Goal: Convert shortest path between atoms into mol file. I have an initial mol file and am anal ...

Hi i want to perform the task of grouping the same molecular structures by using smiles code. However, even with the same structure, it is difficult ...

I have a CSV file that contains chemical matter names and some info.What I need to do is add new columns and write their formulas, molecular weights a ...

So I have a column of strings that is listed as "compounds" Composition (column title) ZrMo3 Gd(CuS)3 Ba2DyInTe5 I have another column that has s ...

I'm still quite new to awk and have been trying to use a bash script and awk to filter a file according to a list of codes in a separate text file. Wh ...

Given 2 strings, each containing a DNA sequence, the function returns a bool to show if a contiguous sub-fragment of length 5 or above exists in strin ...

how are you all? Hope you're doing good! So, get this. I need to convert some .CIF files (found here: https://www.ccdc.cam.ac.uk/support-and-resource ...

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 sometimes have different chemical formulae in text, while there is no problem with formulae like H2SO4 (because it is read in the same way, both by ...

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 ...

I'm trying to create this symbol in KaTex: (I know there are the KaTex commands \xrightleftharpoons{} and \rightleftharpoons, but they make both ar ...

code: I want to create an image using DrawMorganBit to know how Molecule's fingerprint bit was generated. (Using PyCharm instead of Jupyter Noteboo ...

Unfortunately, I'm stuck at this problem albeit it surely seems utterly ridiculous to you guys. I hope you can help me. This would be the code: (I ha ...

Consider the reactions: C6.H12.O6+6O2->6H2.O1+6C1.O2 (glucose + 6oxygen ->6 water + 6carbon dioxide) 2C1.H4.O1+C1.O2->C3.H6.O3+H2.O1 (2*met ...

I want to align the reaction equation to the black line shown in the picture. \documentclass[11pt,a4paper,oneside]{scrartcl} \usepackage{chemfig} \ ...

I have a collection of fatty acid molecules (in SMILES format) in which I would like to find the positions of the C=C double bonds. Position meaning: ...

Hey everyone I need some help formatting coordinates for atoms in a molecule and I'm coding with Python. What I am needing is along the lines of: (at ...

Right now the Image looks like the above. I would like the Methyl-group (CH3) to branch off at the Nitrogen Atom (N). I hope somebody can help me ...