chemistry

问题 My apologies for my ignorance in advance; I've only been learning Python for about two months. Every example question that I've seen on Stack Overflow seems to discuss a single distribution over a series of data, but not one distribution per data point with band broadening. I have some (essentially) infinitely-thin bars at value x with height y that I need to run a line over so that it looks like the following photo: The bars are the obtained from the the table of data on the far right. The

问题 I am using pos options to change the alignment of chemnum tags. However, it changes the size of the labels. It appears to negate the defined font size in the preamble. What options am I missing? MWE eps file: https://drive.google.com/file/d/1ePJGhcUoorYQgAN_DR0A89RZFwWnIGtm/view?usp=sharing MWE code: \documentclass[12pt]{report} \usepackage[crop=off]{auto-pst-pdf} \usepackage{chemstyle} \usepackage{chemnum} \usepackage{ifpdf} \ifpdf \usepackage{tikz} \fi \setchemnum{ replace-style = \fontsize

问题 I have an unweighted undirected connected graph. Generally, it's a chemical compound with lots of cycles side by side. The problem is common in this field and is called like the title says. Good algorithm is Horton's one. However, I don't seem to find any exact information about the algorithm, step by step. Clearly speaking my problem is this, Algorithm for finding minimal cycles in a graph , but unfortunately the link to the site is disabled. I only found python code of Figueras algorithm

问题 I'd like to minimize a set of equations where the variables are known with their uncertainties. In essence I'd like to test the hypothesis that the given measured variables conform to the formula constraints given by the equations. This seems like something I should be able to do with scipy-optimize. For example I have three equations: 8 = 0.5 * x1 + 1.0 * x2 + 1.5 * x3 + 2.0 * x4 4 = 0.0 * x1 + 0.0 * x2 + 1.0 * x3 + 1.0 * x4 1 = 1.0 * x1 + 1.0 * x2 + 0.0 * x3 + 0.0 * x4 And four measured

问题 I'd like to minimize a set of equations where the variables are known with their uncertainties. In essence I'd like to test the hypothesis that the given measured variables conform to the formula constraints given by the equations. This seems like something I should be able to do with scipy-optimize. For example I have three equations: 8 = 0.5 * x1 + 1.0 * x2 + 1.5 * x3 + 2.0 * x4 4 = 0.0 * x1 + 0.0 * x2 + 1.0 * x3 + 1.0 * x4 1 = 1.0 * x1 + 1.0 * x2 + 0.0 * x3 + 0.0 * x4 And four measured

问题 I'd like to minimize a set of equations where the variables are known with their uncertainties. In essence I'd like to test the hypothesis that the given measured variables conform to the formula constraints given by the equations. This seems like something I should be able to do with scipy-optimize. For example I have three equations: 8 = 0.5 * x1 + 1.0 * x2 + 1.5 * x3 + 2.0 * x4 4 = 0.0 * x1 + 0.0 * x2 + 1.0 * x3 + 1.0 * x4 1 = 1.0 * x1 + 1.0 * x2 + 0.0 * x3 + 0.0 * x4 And four measured

问题 I am trying to fit a kinetic model for population growth and decay of four variables A,B,C,D in a chemical system. I am trying to solve the following set of equations, which I have attached in matrix form: Matrix form of equations where t is a time step and k1,k2,k3 are constants in an exponential function. I want to fit curves based on these equations to solve for k1,k2, and k3 given my populations of A,B,C,D. For this I am using optimize.curve_fit, t is the time step in a (1000,) array, X

问题 I don't know about you people but I love me some Gnuplot. Properly used, that software produces beautiful images, charming in their simplicity and clarity, that I am very fond of. For no particular reason, one day I caught myself thinking how good would it be if I could create pictures of such cartoonish charm and vibrant clarity to go into my papers and personal scientific journal. So went head first into a batshit project to code a gnuplot-based molecule visualizer. So far it is tailor made

问题 Closed . This question needs to be more focused. It is not currently accepting answers. Want to improve this question? Update the question so it focuses on one problem only by editing this post. Closed 7 months ago . How can I represent chemical reactions in windows form? I am using c# language. It is possible to represent mathematical formulas using mimetxt.dll , but what about chemical reactions? In short, I want to represent on win forms 2H 2 + O 2 = 2H 2 O and complex forms in proper

问题 Apologies if this has already been asked and answered but I couldn't find a satisfactory answer. I have a list of chemical formulas including, in this order: C, H, N and O. And I would like to pull the number after each of these letters. The problem is that not all the formulas contain an N. All contain a C, H and O however. And the number can be either single, double or (in the case of H only) triple digit. Thus the data looks like this: C20H37N1O5 C10H12O3 C20H19N3O4 C23H40O3 C9H13N1O3