on to this problem. Nothing I found
about the Kaspersky product told me where (or how) to find an exclusion
list.
I'm hoping that kind sole on this list can help em solve this problem.
Thanks in advance.
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Stephen P. Molnar, Ph.D.Life is a fuzzy set
www.molecular-modelin
On 02/27/2017 02:29 PM, Marc Tompkins wrote:
On Mon, Feb 27, 2017 at 10:46 AM, Stephen P. Molnar
mailto:s.mol...@sbcglobal.net>> wrote:
I had sent the following message to Anaconda Support:
I have just installed anaconda3-4.3.0 and upgraded Spyder to v-3.1.3.
When I open
m doing wrong. It's probably a red-faced forehead slapper of a mistake
on my part.
A point in the right direction to properly naming the saved figure will
be muck appreciated.
Thanks in advance.
--
Stephen P. Molnar, Ph.D.Life is a fuzzy set
www.molecular-modeling.net
On 03/01/2017 08:32 PM, Alan Gauld via Tutor wrote:
On 01/03/17 20:20, Stephen P. Molnar wrote:
I have written a Python3 program to plot and save UV/VIS spectra from
the results of an Orca quantum mechanical calculation.
Caveat: This forum is for help on the core Python language
and its
have only succeeded in increasing my mental entropy.
Help will be much appreciated. Thanks in advance.
--
Stephen P. Molnar, Ph.D.Life is a fuzzy set
www.molecular-modeling.net Stochastic and multivariate
(614)312-7528 (c)
Skype: smolnar1
On 03/31/2017 10:29 AM, Alan Gauld via Tutor wrote:
On 31/03/17 13:19, Stephen P. Molnar wrote:
I have a block of data extracted from a quantum mechanical calculation:
How is this data stored? On paper? In a database? In XML? A CSV file?
Plain text? The answer to that will go a long way to
On 03/31/2017 10:50 AM, Peter Otten wrote:
Stephen P. Molnar wrote:
I have a block of data extracted from a quantum mechanical calculation:
CARTESIAN COORDINATES (A.U.)
NO LB ZAFRAG MASS X Y Z
0 C 6.0
appreciate any pointers towards a solution.
Thanks in advance.
--
Stephen P. Molnar, Ph.D.Life is a fuzzy set
www.molecular-modeling.net Stochastic and multivariate
(614)312-7528 (c)
Skype: smolnar1
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On 04/03/2017 05:36 AM, Peter Otten wrote:
Stephen P. Molnar wrote:
I am trying to port a program that I wrote in FORTRAN twenty years ago
into Python 3 and am having a hard time trying to calculate the
Euclidean distance between each atom in the molecule and every other
atom in the molecule
will be much appreciated.
Thanks in advance.
--
Stephen P. Molnar, Ph.D.Life is a fuzzy set
www.molecular-modeling.net Stochastic and multivariate
(614)312-7528 (c)
Skype: smolnar1
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To
On 04/14/2017 04:21 AM, Peter Otten wrote:
Stephen P. Molnar wrote:
However, what I want to do is multiply each element ob D by each element
of s and sum all of the products.
If you *really* want this:
sum_of_all_products = s.sum() * D.sum()
example:
s = [a b c]
D = [[a1 a2]
[a3 a4
On 04/14/2017 01:11 PM, Alan Gauld via Tutor wrote:
On 14/04/17 13:41, Stephen P. Molnar wrote:
The equation that I a want to evaluate (the one that I programmed in
FORTRAN) is equation (7) in the attached scan of one of the pages of
Stephen P. Molnar and James W. King, Theory and
On 04/16/2017 04:57 PM, Sergio Rojas wrote:
On 04/14/2017 04:21 AM, Peter Otten wrote:
Stephen P. Molnar wrote:
However, what I want to do is multiply each element ob D by each element
of s and sum all of the products.
If you *really* want this:
sum_of_all_products = s.sum() * D.sum
.
Googling the problem has not resulted on any insight as to the solution,
and any help will be much appreciated.
Thanks in advance.
--
Stephen P. Molnar, Ph.D.Life is a fuzzy set
www.molecular-modeling.net Stochastic and multivariate
(614)312-7528 (c)
Skype: smolnar1
On 04/30/2017 02:02 PM, Steven D'Aprano wrote:
On Sun, Apr 30, 2017 at 06:09:12AM -0400, Stephen P. Molnar wrote:
[...]
I would have managed to extract input data from another calculation (not
a Python program) into the following text file.
LOEWDIN ATOMIC CH
ion is how do I extract just one line of this file?
Thanks in advance.
--
Stephen P. Molnar, Ph.D.Life is a fuzzy set
www.molecular-modeling.net Stochastic and multivariate
(614)312-7528 (c)
Skype: smolnar1
___
Tutor maill
On 05/03/2017 08:32 PM, Steven D'Aprano wrote:
On Wed, May 03, 2017 at 07:32:53PM -0400, Stephen P. Molnar wrote:
[...]
When it is run I get:
IndexError: list index out of range
That alone is useless to us. Please post the full traceback, starting
from the line
Traceback (most r
On 05/03/2017 08:51 PM, Alan Gauld via Tutor wrote:
On 04/05/17 00:32, Stephen P. Molnar wrote:
import numpy as np
name = input("Enter Molecule ID: ")
name = str(name)
You don't need the str(), input always returns a string.
name_in =name[:]+'.lac.dat'
And you
# -*- coding: utf-8 -*-
"""
Created on Sat Apr 8 15:17:07 2017
@author: comp
Copyright (c) 2017 Stephen P. Molnar, Ph.D.
"""
import matplotlib.pyplot as plt
import numpy as np
start=1
finish=31
points=300
s = np.linspace(start, finish, points)
np.savetxt('s&#
On 05/11/2017 02:26 PM, Stephen P. Molnar wrote:
0
down vote
favorite
I am using Spyder3.1.4 with Python 3.6.0 | Anaconda 4.3.0 (64-bit) | and
IPython 6.0.0.
My script is rather long and calculates a series of molecular indices
using the same formula and a series of different coefficients
error
message:
ValueError: operands could not be broadcast together with shapes (3,5) (1,3)
My search for a solution has not been successful.
--
Stephen P. Molnar, Ph.D.Life is a fuzzy set
www.molecular-modeling.net Stochastic and multivariate
(614)312-7528 (c)
Skype
On 05/13/2017 11:16 AM, eryk sun wrote:
On Sat, May 13, 2017 at 1:33 PM, Stephen P. Molnar
wrote:
I am using Python 3.6 in Anaconda3 Spyder IDE.
I have two arrays:
X Y Z
a
0 0 0
2.059801 0
a n by 300 array where n is the
number of single column arrays.
I have tried zip, np.concatenate etc with only failure.
Thanks in advance.
--
Stephen P. Molnar, Ph.D.Life is a fuzzy set
www.molecular-modeling.net Stochastic and multivariate
(614)312-7528 (c)
Skype
]])
In [16]: np.hstack((a1,a2)).T
Out[16]:
array([[ 0.09042866, 0.63008665, 0.99106757],
[ 0.99965848, 0.12334957, 0.43502637]])
Hope this helps!
ze
On 05/17/2017 08:50 PM, Stephen P. Molnar wrote:
I'm beginning to think that I don't know how to ask the question as
Google
rg/mailman/listinfo/tutor
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Here's how I start Spyder, in Xfce:
/home/comp/Apps/anaconda3/bin/spyder
--
Stephen P. Molnar, Ph.D.
the solution, but I'm
beginning to think that I don't know just what the question that I
should be asking, hence no results.
A pointer towards thech solution to this problem will be much appreciated.
Thanks in advance.
--
Stephen P. Molnar, Ph.D.
Consultant
www.molecular-modeling.net
(614)312-7528 (c)
Skype: smolnar1
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oblem (or
problens) might be and would greatly appreciate a pointer towards the
solution.
Thanks in advance.
--
Stephen P. Molnar, Ph.D.Life is a fuzzy set
www.molecular-modeling.net Stochastic and multivariate
(614)312-7528 (c)
Skype: smolnar1
0.1
On 11/19/2017 03:10 PM, William Ray Wing wrote:
On Nov 19, 2017, at 11:36 AM, Stephen P. Molnar wrote:
I have written a short Python 3 script to plot three curves (one plot) of data
from a FORTRAN program. Initially the code worked and produced the plot which
is attached. I have also
orking. Actually, all of my programming
experience has been with FORTRAN, starting with II in 1961 (yes, I am
rather an old... an Organic Chemist.
Let's start over,
This is the code:
#!/usr/bin/env python3
# -*- coding: utf-8 -*-
"""
Multiple_Plots_2_b.py
Copyright
On 11/20/2017 09:34 AM, William Ray Wing wrote:
On Nov 19, 2017, at 3:14 PM, Stephen P. Molnar
mailto:s.mol...@sbcglobal.net>> wrote:
On 11/19/2017 03:10 PM, William Ray Wing wrote:
On Nov 19, 2017, at 11:36 AM, Stephen P. Molnar
mailto:s.mol...@sbcglobal.net>> wrote:
I ha
On 11/20/2017 10:18 AM, Steven D'Aprano wrote:
On Mon, Nov 20, 2017 at 08:18:41AM -0500, Stephen P. Molnar wrote:
I'm not really looking for someone to do the programming for me. I know
that the code works, because it did and produced the attached plot. I
just don't know
when I import
the saved file into QtiPlot it is a line vector.
What am I missing in the savetxt statement?
Thanks in advance
--
Stephen P. Molnar, Ph.D. Life is a fuzzy set
www.molecular-modeling.netStochastic and multivariate
(614)312-7528(c)
Skype: smolnar1
when I import
the saved file into QtiPlot it is a line vector.
What am I missing in the savetxt statement?
Thanks in advance
--
Stephen P. Molnar, Ph.D. Life is a fuzzy set
www.molecular-modeling.netStochastic and multivariate
(614)312-7528(c)
Skype: smolnar1
# -*- coding: utf-8 -*-
"""
calc_pdbqt
Created on Mon May 13 09:50:54 2019
copyrignt (c) 2019 Stephen P. Molnar, Ph.D. All rights reserved
"""
import subprocess
with open('ligand') as infile:
ligand = infile.read().strip().split()
for nv
cated one.
On Wed, May 15, 2019 at 08:16:02AM -0400, Stephen P. Molnar wrote:
I am writing scripts to semi-automate some of my Quantum Chemistry
software and have encountered a problem that has me baffled. The two
scripts have the same form, the only difference being the commands. One
script works
TypeError: 'str' object is not
callable'.
Assistance will be much appreciated.
Thanks in advance.
--
Stephen P. Molnar, Ph.D.Life is a fuzzy set
http://www.Molecular-Modeling.net Multivariate and stochastic
614.312.7528 (c)
Skype: smolnar1
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