blues | nonequilibrium candidate Monte Carlo to ligand
kandi X-RAY | blues Summary
kandi X-RAY | blues Summary
This package takes advantage of non-equilibrium candidate Monte Carlo moves (NCMC) to help sample between different ligand binding modes.
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Top functions reviewed by kandi - BETA
- Return a setuptools cmdclass
- Build a ConfigParser object from a root
- Get the project root directory
- Write a mesh to a file
- Write coordinates to file
- Flush the file to disk
- Check if mode is open
- Rotate the parmedian
- Generate a random bondand
- Run the simulation
- Creates a custom force restraint
- Generate the strokes from the given parmed file
- Move the board to the target position
- Report a simulation
- This method allows you to move the state of the ball
- This function will move from the center of the board
- Move the system to the given context
- Generates a turret from a list of Amber particles
- Add a logging level to the logger
- Generates a list of arrows from a MD trajectory file
- Report the state of the simulation
- Create the versioneer config file
- Integrate the topology
- Integrate the system
- This method is called when a molecule is started
- Generate a list of strokes from a list of PDB files
blues Key Features
blues Examples and Code Snippets
Community Discussions
Trending Discussions on blues
QUESTION
Of all the answers I see on stackoverflow, such as 1, 2 and 3 are color-coded.
In my case, I wouldn´t like it to be colored, especially since my dataset is largely imbalanced, minority classes are always shown in light color. I would instead, prefer it display the number of actual/predicted in each cell.
Currently, I use:
...ANSWER
Answered 2022-Mar-22 at 15:32You can use a ListedColormap with just one color for the colormap. Using Seaborn would automate a lot of stuff, including:
- setting annotations at the correct spot, with either black or white depending on the cell's darkness
- some parameters to set division lines
- parameters to set the tick labels
QUESTION
The code below creates Perl/Tk buttons filled with each event's details from the hash %events. Is there a way to format the text inside the buttons so that it appears in aligned columns in the manner printf prints it out on line 16.
ANSWER
Answered 2022-Mar-05 at 20:16To align the columns, set font of each button to "Courier" (or another monospaced font). There are at least two ways to do this:
- when creating the button
- assign the button to a variable and then call
configureon it.
QUESTION
I was trying to plot an area graph with these values.
...ANSWER
Answered 2021-Oct-09 at 16:34You could add the following snippet at the end of your code:
QUESTION
I really hope I haven't gone down a dead-end here. I have a Behaviour that gives the currently selected Color, and the current mouse coordinates, then carries out a task when the mouse is clicked. That task involves looking at a list and then updating the values in that list, for it to be retrieved later. The fact that I can "store" the selected color gives me hope that storing a list can be done in a similar manner. I'm just at a dead end and not sure how to solve this. Would really appreciate some help.
...ANSWER
Answered 2022-Jan-17 at 16:02Full credit to this response from duplode, I'll just go through how it was solved:
Let's say we have a function that modifies a list somehow, depending on some value. How/why updateMyList modifies the list doesn't really matter for this explanation, we just need to know its type. For this example, we'll say the value that determines how the list changes is a mouse coordinate tuple (x, y), which we'll pass as its first parameter:
QUESTION
My problem is pretty simple but I want your advice on the matter! I have an excel document that contains 2 sheets... The first sheet look like this :
...ANSWER
Answered 2022-Jan-05 at 19:50First of all, assuming your data is in excell file, you should be able to read that. Install openpyxl:
pip install openpyxl
Now Here is my solution to print similar values in console.
I assume that in Sheet2, all names are in this format:
last_name, first_name
and in Sheet1, all names are in this format:
first_name last_name
So here is a pythonic solution to do what you want:
QUESTION
I have installed the Ursina game engine recently and I am getting started with it, but as I write a basic program it gives me a traceback contradicting some built in programs in ursina and ending with a Filenotfound Winerror 3 pointing to a music folder which has nothing to do with python, I double checked if Ursina is installed properly but it was not the case, and I checked the folder it is pointing to which as expected contained only music. Is there a problem with the path of the engine? I hope you can answer me. Anyway here is the code:
...ANSWER
Answered 2022-Jan-04 at 17:12Since you put your script directly on the Desktop, you made that your project folder. So when you try to load a model, ursina will search all your files and folders on the desktop for a file matching that name.
Move your scripts and relevant assets into a separate folder.
QUESTION
I have my labels roughly aligned to each side of my stacked bar chart. The problem is that they look like a mess because they aren't right and left justified on either side of the bar. How do I fix this so that they look professional?
...ANSWER
Answered 2021-Dec-19 at 19:20Try fixing the x co-ordinate in the call to geom_text and managing alignment with hjust...
QUESTION
I tried to cluster my dataset using K-mean, but there is a categorical data in column 9; so when I ran k-mean it had an error like this:
...ANSWER
Answered 2021-Dec-17 at 17:31To solve your specific issue, you can generate dummy variables to run your desired clustering.
One way to do it is using the dummy_columns() function from the fastDummies package.
QUESTION
I have a visualization where I am trying to increase mark size and also have them touching (decrease the space in-between the marks) using altair. Is there a way to do this without simply using 'size='? I would like to make this adaptable to a function and not hardcode the size, but have it dependable on the data given.
Here is my current code so far:
...ANSWER
Answered 2021-Dec-04 at 23:39size is propierty from Altair then is used to manipulate Marks size and so it is for point/circle/square, please check altair-viz.github.io/user_guide/marks.html?highlight=mark_square. To show how it could be used through a function I did this:
QUESTION
I can do a pandas styles heatmap over a multi-index no problem:
...ANSWER
Answered 2021-Nov-28 at 22:08In pandas, both the "Index", and "Columns" are of type pd.Index. For this reason, both axes can be referred to as an Index. The Styler object only works on uniquely indexed DataFrames (See other limitations here), this includes both dimensions.
When concating the two items we end up with multiple columns named 'index':
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