In one of the projects I've worked on, the subject of isomorphism versus monomorphism came up. A little background: I'm no expert on graph theory and have no formal training in it. But this topic is very important in chemistry, where chemists expect a particular kind of subgraph matching to take place in the structure search systems the...
I've had two intership at the same company and one things that bothered me is the fact that everyone was in their own world doing their stuff and listening to music. I knew I would not want to work there after I graduate even though they would offer me a job if i'm interested. I just didn't like the atmosphere, I like to interact with pe...
Given a protein structure from the PDB, I would like to generate NS spheres of radius Rs which cover totally the protein surface. Given RS there, NS is the maximum number of spheres so they do not overlap. I would need the coordinates of the center of each sphere. Does anybody know if this has been implemented in some method / program? ...
Hi I am trying to code something in Netlogo..I am using an existing model Chemical Equilibrium and am trying to implement the following: turtles-own [speed ] ask turtles [ ;; set velocity ( ambient-temperature = 30 ) ;; fd velocity if temp > 40 [ "speed" increases of turtles ] ifelse temperature < 30 [ speed of turtles decrease...
Hi I am using an existing model in netlogo called Chemical Equilibrium and am adding some more code I want to add turtles (catalyst) which have no effect on the reaction/other turtles but speeds up the FORWARD reaction. note: forward reaction has been defined as follows to react-forward [t] ask t [ set color red ] set color green rt...
hi I was wondering if it was possible to put balanced chemical equations, and if possible including state symbols, in the existing netlogo model that i am using, i havenot seen any examples in the models library so was not sure if it was possible. I wanted the model to be able to allow the user to input a balanced chemical equilibrium ...
hi the catalyst speeds up the reaction but remains unchanged after the reaction has taken place i tried the following code breed [catalysts catalyst] breed [chemical-x chemical-x] ;then the forward reaction is sped up by the existence of catalysts to react-forward let num-catalysts count catalysts ;speed up by num-catalysts...
Hi! I'm trying to write a method for an app that takes a chemical formula like "CH3COOH" and returns some sort of collection full of their symbols. CH3COOH would return [C,H,H,H,C,O,O,H] I already have something that is kinda working, but it's very complicated and uses a lot of code with a lot of nested if-else structures and loops. I...
I'm writing an OpenCMIS based application, which extracts some data from Alfresco 3.3. It works fine with standard CMIS properties such as cmis:name or cmis:contentStreamMimeType; however, I can't access Alfresco especific properties, which are present on the CMIS AtomPub feed as "Alfresco extensions": <cmisra:object> <cmis:propertie...
I'm a chemistry major with limited experience in programming. I've done a few things mostly in VB.Net in the past but I'm interested in learning a new language. I've started learning C++ but I was wondering if it's a good choice in my field. I can imagine that some programming experience would be useful in almost any field but I don't ...
[Solved, it seems that there was some bug affecting Alfresco 3.3.0, which is no longer present on Alfresco 3.3.0g] Hi, I'm using OpenCMIS to retrieve data from Alfresco 3.3, but it's having a very weird behaviour on CMISQL queries. I've googled somebody else with the same problems, but it seems I'm the first one all over the world :), ...
I am wondering if there is an open source scientific library for chemistry and/or physics for C++ (or maybe C)? I am NOT looking for simulation models, visualization, 3-d modeling. I am just looking for a basic toolbox that would have, for example: various constants such as Ideal Gas Constant, Avogadro constant, periodic table of the ...
I'm looking for interesting programming puzzles, problems or challenges suitable for a class of chemistry majors learning C as their first programming language. Do you have any recommendations? ...