ProLIF | Interaction Fingerprints for protein-ligand complexes and more | Dataset library

 by   chemosim-lab Python Version: 2.0.3rc1 License: Apache-2.0

kandi X-RAY | ProLIF Summary

kandi X-RAY | ProLIF Summary

ProLIF is a Python library typically used in Artificial Intelligence, Dataset applications. ProLIF has no bugs, it has no vulnerabilities, it has build file available, it has a Permissive License and it has low support. You can install using 'pip install ProLIF' or download it from GitHub, PyPI.

Interaction Fingerprints for protein-ligand complexes and more
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            kandi-support Support

              ProLIF has a low active ecosystem.
              It has 228 star(s) with 48 fork(s). There are 11 watchers for this library.
              There were 4 major release(s) in the last 12 months.
              There are 13 open issues and 69 have been closed. On average issues are closed in 92 days. There are no pull requests.
              It has a neutral sentiment in the developer community.
              The latest version of ProLIF is 2.0.3rc1

            kandi-Quality Quality

              ProLIF has 0 bugs and 0 code smells.

            kandi-Security Security

              ProLIF has no vulnerabilities reported, and its dependent libraries have no vulnerabilities reported.
              ProLIF code analysis shows 0 unresolved vulnerabilities.
              There are 0 security hotspots that need review.

            kandi-License License

              ProLIF is licensed under the Apache-2.0 License. This license is Permissive.
              Permissive licenses have the least restrictions, and you can use them in most projects.

            kandi-Reuse Reuse

              ProLIF releases are available to install and integrate.
              Deployable package is available in PyPI.
              Build file is available. You can build the component from source.
              ProLIF saves you 1253 person hours of effort in developing the same functionality from scratch.
              It has 2983 lines of code, 219 functions and 20 files.
              It has medium code complexity. Code complexity directly impacts maintainability of the code.

            Top functions reviewed by kandi - BETA

            kandi has reviewed ProLIF and discovered the below as its top functions. This is intended to give you an instant insight into ProLIF implemented functionality, and help decide if they suit your requirements.
            • Return a dict of cmdclass
            • Extract version information from the VCS
            • Return the project root directory
            • Create a ConfigParser from a root directory
            • Render the chart as HTML
            • Get the legend
            • Make graph data
            • Render the graph
            • Return a list of Molecule objects
            • Construct a Chain from an Atom object
            • Return all residue ids in ligand
            • Create the versioneer config file
            • Install vcs
            • Scans the setup py file and checks if it is missing
            • Extract the version information from the VCS
            • Initial setup
            • Process a molecule
            Get all kandi verified functions for this library.

            ProLIF Key Features

            No Key Features are available at this moment for ProLIF.

            ProLIF Examples and Code Snippets

            No Code Snippets are available at this moment for ProLIF.

            Community Discussions

            QUESTION

            Dating a Reddit scraped post
            Asked 2022-Apr-16 at 07:05

            I am scraping some Reddit data for my master thesis using this nice Python script - https://gist.github.com/BillyRobertson/06fd81c931834bdd297663d2add6ebf8 - and I am getting .json data like this:

            ...

            ANSWER

            Answered 2022-Apr-16 at 06:49

            If your data is stored in variable d, you should be able to do this:

            Source https://stackoverflow.com/questions/71891681

            QUESTION

            How to check for the increasing and decreasing trend in a non-time series data
            Asked 2022-Mar-10 at 15:05

            I have the following data frame:

            ...

            ANSWER

            Answered 2022-Mar-10 at 15:05

            Both the Kendall and Spearman correlation tests assess rank-based correlation and therefore read out on the degree to which a value is is changing monotonically with another. This can be obtained by simply running cor(x, y, method = "kendall").

            Source https://stackoverflow.com/questions/71421290

            QUESTION

            how to find a username with the github api
            Asked 2021-Oct-18 at 06:35

            I've made an application that creates pull requests to update the dependencies in all of my org's repos when the repo "Alpha" gets a new tag. The process is triggered by our CI flow on Alpha. Other engineers here would like to upgrade this application so that whoever made the tag is also automatically added as a requested reviewer to all of the associated pull requests. I do not see any way to do this with the github REST api. So far I have:

            ...

            ANSWER

            Answered 2021-Oct-18 at 06:35

            After gathering more information, it looks like it's possible, and even slightly more elegant than I anticipated. If I have the name of the tag (the 'ref'), I can get a specific commit with that rather than the SHA. the response for this commit includes author information that gives the login. I can then use this along with the pull number to request a reviewer.

            Source https://stackoverflow.com/questions/69591747

            QUESTION

            Bizarre Intermittent Javascript Bug While Using P5.js in Firebase App
            Asked 2021-Sep-20 at 21:06
            Edit, Update:

            I can now reproduce the error 100% of the time across all browsers in any context. By much trial and error, I discovered that by rapidly clicking the right arrow key on the first instruction screen (where the player's character is assigned to them) following the surveys and welcome screen, I can make the bug appear 100% of the time. My guess is that the rapid key presses cause the event listener to be fired multiple times before it should be, resulting in some function arguments being undefined for some reason. Not sure how to proceed. Would putting a delay in using sleep() after the arrow key press help?

            TL; DR

            Wrote a video game in p5.js and am hosting it as a Google Firebase web app. I use a custom event listener to loop through the video game levels. About 30% - 40% of users report a bug where the game cycles rapidly through all levels without user input. I can only reproduce the error about 10% of the time, and only in specific contexts. Usually no error messages appear in the console or via an error reporting service when the bug occurs.

            Longer Explanation

            I am running a psychological study online using a service for recruiting subjects called Prolific. The study includes several surveys followed by a video game task. I wrote the video game using p5.js. There are several different task conditions for the study, and they are programmed as different p5 sketches. To loop through the proper sequence of trials, I use a custom written event listener that fires when the appropriate conditions for ending the current trial have been satisfied, removing the current sketch and starting the next one. I am hosting the surveys and video game as a web app via Google Firebase. The way the study works, users on Prolific who want to participate are directed to the web app URL (I can provide this URL if you message me privately).

            About 30% - 40% of my study subjects are reporting an unusual bug that I have difficulty reproducing. The game will run smoothly for a few trials, and then suddenly it will crash, rapidly cycling through all of the remaining trials without any user input until it reaches the end of the study. I have attempted to reproduce the error on all major browsers (Firefox, Chrome, Safari) on all major operating systems (Windows, Mac OS, Linux) on several different machines. Across all cases, I am only able to reproduce the error about 10% of the time, and even then only in specific circumstances (see below).

            The vast majority of the time (on both my end and the user's end), no unhandled exceptions (error messages) show up in the console or get reported by my error monitoring service during the crash (Sentry.io). Whenever errors do show up (less than 10% of the runs on which the app crashes), they always take the form of TypeErrors, with two errors being the most common:

            1. NetworkError when attempting to fetch resource / Failed to fetch resource . I am not sure why this error appears, and it has intermittently appeared during both successful and crashed runs of the app, which leads me to believe that this is not the culprit. The only resources being loaded are images in the public directory of the web app. However, sometimes on crashed runs, at the time of the crash (I am unable to determine whether it is before, during, or after the crash point), sometimes an image that was supposed to load does not show up (but no errors reported by P5).

            2. As shown in the example code below, a function argument a is used to identify which sketch to draw to the canvas for the current trial. I sometimes get the error a is undefined on crashed runs of the app. This one does not make sense to me since according to the Javascript scope chain, the variable param_seq[i] that I pass as argument a to the function defineSketch(a) should have a global scope, and is definitely defined. My guess is that this is either the culprit, or some derivative error arising as a result of the crash. But the only thing I can think of is that, occasionally, some weird asynchronous evaluation of the code or some other timing issue happens that causes the argument to defineSketch to be undefined, leading to the crash. No idea how to verify or debug this though.

            Potentially Relevant Details

            I can only reproduce the bug in the following situations:

            • Chromium 93 browser (no other versions tried, crashes on less than 50% of runs)
            • Chrome 92 browser (no other versions tried, crashes on less than 50% of runs)
            • Safari 13.1.3 browser when launching the app from Prolific (no other versions tried, bug does not show up when visiting the app URL directly, crashes on less than 50% of runs)
            • Firefox 92 when launching the app from Prolific (older versions of Firefox do not reproduce the bug, bug does not show up when visiting the app URL directly, crashes on less than 50% of runs)

            It is potentially significant that in Safari and Firefox, the bug does not show up unless the app is launched from Prolific. Prolific attaches a query string to the end of the URL that enables subject identification so that they may be paid for their time. Not sure why this would be an issue, but I could see a weird scenario where the query string somehow messes with communication with my database.

            Additionally, I use $ as the name of a property. One of the Javascript libraries I use to gather survey data within the web app employs jQuery, and I recently realized that $ is a shortcut for jQuery, so this could potentially cause an issue.

            Minimal Working Example

            The video game is complicated and involves a lot of code, so it is difficult to write up a minimal working example. The example code below contains the logic of the custom event listener used to loop through the different trials as well as the function that generates the p5 sketches (trials), each with a different form of user interaction or condition for the end of the trial. Though there are no surveys in the MWE, I include the Javascript libraries needed to program them in case that matters.

            ...

            ANSWER

            Answered 2021-Sep-20 at 21:04

            After looking at the original source code it was determined that the bug was likely the result of the keyPressed event firing for an instance mode sketch before its setup() function was called. Here is a proof of concept of the issue (if you mash the spacebar fast enough you will get red squares drawn before the green square that indicates setup completed):

            Source https://stackoverflow.com/questions/69180427

            QUESTION

            printf the contents of a file (documentation) at compile time
            Asked 2021-Sep-13 at 16:09

            The prolific way of printing documentation for hacky programs is generally:

            ...

            ANSWER

            Answered 2021-Sep-13 at 16:09

            Create an include file that defines the documentation as a variable.

            help_file.h:

            Source https://stackoverflow.com/questions/69165844

            QUESTION

            Communicating with a Bronkhorst Mass Flow Sensor - Device has no serial number?
            Asked 2021-Apr-30 at 15:24

            I'm trying to communicate with a few scientific measurement devices in our lab and came across a strange issue. We use Bronkhorst Mass Flow Readers to measure the amount of helium gas running through our lines.

            NOTE --- I'm running my code through git bash on a Windows 10 machine. The hardware is connected via an RS232 cable. I have not tested this on Linux, but I can if necessary for troubleshooting. We are forced to use Windows 10 because of a different piece of hardware. If Linux ultimately works, I'll need to find a Windows 10 solution anyway.

            In an attempt to write a class to automate the COM port determination, I found that these devices don't output a serial number. The below code shows what I'm doing, I'll provide more detail momentarily.

            ...

            ANSWER

            Answered 2021-Apr-30 at 15:24

            I can't imagine the devices do not have serial numbers.

            Sorry, you did hit the jackpot with those Prolific chips. Apparently, they ship with no serial number written. Older devices did not even have a spot to write a unique serial number (see here).

            If you are lucky your chips will be of the newer sort and you should be able to write a serial number yourself using Prolific's tool.

            If that's not a solution for you (I'm thinking maybe those are client's products and you'd have to ask for their permission) maybe you can tweak pyserial to swallow and clean those numbers (whatever they are) you are getting.

            If you look at the code that should not be very difficult...

            I used to have some of these Prolific bridges but unfortunately, I could not find any of them so all of the above is just hearsay. Anyway, I hope you find it helpful.

            EDIT: I got hold of one Prolific bridge but unfortunately, this one was of the older 2303HXA type. There is no OTP memory or even an EEPROM so writing the serial number is out of the question (there is no place to write it to).

            But I can confirm the same behavior you got on Windows (I even got a warning informing me that the device has been phased out and not supported since 2012). On Linux, there is no serial number anywhere either.

            I've also noticed that if you want to write to the newer chips you will need to supply the port with 6.5V instead of the normal 5V you get from the USB (Prolific offers an adaptor but I guess it should not be difficult to DIY it).

            Source https://stackoverflow.com/questions/67293946

            QUESTION

            Having trouble stopping U-Boot autoboot
            Asked 2021-Apr-22 at 15:51

            Background:

            I have an old Seagate BlackArmor NAS 110 that I'm trying to install Debian on by following the instructions here: https://github.com/hn/seagate-blackarmor-nas.

            I have a couple of USB to TTL serial adapters (one FTDI chipset and the other Prolific) that I've tried and have run into the same issue with both. I have made the connection to the serial port on the board of the NAS using a multimeter to make sure I've gotten the pinout correct.

            Problem:

            I'm not able to stop the autoboot process by pressing keys and any point during the boot process. The device also does not seem to respond to any keystrokes although they are echoed back.

            What I've Tried So Far:

            • Using USB to TTL serial adapters with two different chipsets
            • Using the adapters on two different computers (MacBook Pro and a ThinkPad)
            • Using different operating systems (MacOS, Windows 10, Ubuntu 20.04)
            • Using different terminal programs (Screen, Minicom, Putty)
            • Turned off hardware and software flow control
            • Tested output of adapters by shorting RX and TX pins and seeing keystrokes echoed back
            • Commands seem to be sent to device as when I type I see my commands echoed back (not sure if this is supposed to happen)

            I've been at this for a few days and can't figure it out. I've also recorded my screen while experiencing the issue: https://streamable.com/xl43br. Can anyone see where I'm going wrong?

            Terminal output while experiencing the problem:

            ...

            ANSWER

            Answered 2021-Apr-22 at 15:51

            So it turns out there is a short somewhere between the RX pin and the +3.3V pin which is not allowing me to send anything to the board. Thank you to those who have commented.

            Source https://stackoverflow.com/questions/67169585

            QUESTION

            Alternatives to using multiple reduce() functions inside a map() when handling deeply nested array of objects?
            Asked 2021-Mar-18 at 13:56

            I have an object result which has a property records which is an array of objects with a single sample below:

            ...

            ANSWER

            Answered 2021-Mar-18 at 13:56

            Given the array of responses, you can map them to an array of entries for the new object by using the index parameter in .map and concatenating with 'question'. Then pass the result to Object.fromEntries.

            The other properties like "Longitude:5.1193" can be split on : and also be passed to Object.fromEntries.

            Source https://stackoverflow.com/questions/66684887

            QUESTION

            How to Change the My Computer Desktop Icon Using Powershell?
            Asked 2021-Mar-09 at 11:22

            I am trying to learn a little bit of Shell-Scripting, as Test-Automation seems to get trendier these days.

            My grasp of Powershell is quite generic. My current goal is to change the My Computer desktop icon.

            There are some things of the Microsoft Windows 10 operating system that I have not touched yet using Powershell. I hope that maybe some more prolific writers than myself are able to give me a hand in reaching this goal.

            I have just tested two snippets that have surprisingly run successfully on their first attempts.

            The first one may be called as Create_Shortcut.PS1 and creates a desktop icon for the command-line preprocessing system where batch files may be run.

            ...

            ANSWER

            Answered 2021-Mar-08 at 14:39

            As commented, it is quite a hassle to change the 'Computer' icons caption..

            Below code works for me on Windows 10 Pro using PowerShell 5.1

            you need run this as Administrator

            Source https://stackoverflow.com/questions/66352179

            QUESTION

            Why do sometimes CNN models predict just one class out of all others?
            Asked 2021-Jan-18 at 07:31

            I am relatively new to the deep learning landscape, so please don't be as mean as Reddit! It seems like a general question so I won't be giving my code here as it doesn't seem necessary (if it is, here's the link to colab)

            A bit about the data: You can find the original data here. It is a downsized version of the original dataset of 82 GB.

            Once I trained my CNN on this, it predicts 'No Diabetic Retinopathy' (No DR) every single time, leading to an accuracy of 73%. Is the reason for this is just the vast amount of No DR images or something else? I have no idea! The 5 classes I have for prediction are ["Mild", "Moderate", "No DR", "Proliferative DR", "Severe"].

            It's probably just bad code, was hoping you guys could help

            ...

            ANSWER

            Answered 2021-Jan-17 at 22:05

            I was about to comment:

            A more rigorous approach would be to start measuring your dataset balance: how many images of each class do you have? This will likely give an answer to your question.

            But couldn't help myself look at the link you gave. Kaggle already gives you an overview of the dataset:

            Quick calculation: 25,812 / 35,126 * 100 = 73%. That's interesting, you said you had an accuracy of 74%. Your model is learning on an inbalanced dataset, with the first class being over represented, 25k/35k is enormous. My hypothesis is that your model keeps predicting the first class which means that on average you'll end up with an accuracy of 74%.

            What you should do is balance your dataset. For example by only allowing 35,126 - 25,810 = 9,316 examples from the first class to appear during an epoch. Even better, balance your dataset over all classes such that each class will only appear n times each, per epoch.

            Source https://stackoverflow.com/questions/65762961

            Community Discussions, Code Snippets contain sources that include Stack Exchange Network

            Vulnerabilities

            No vulnerabilities reported

            Install ProLIF

            You can install using 'pip install ProLIF' or download it from GitHub, PyPI.
            You can use ProLIF like any standard Python library. You will need to make sure that you have a development environment consisting of a Python distribution including header files, a compiler, pip, and git installed. Make sure that your pip, setuptools, and wheel are up to date. When using pip it is generally recommended to install packages in a virtual environment to avoid changes to the system.

            Support

            For any new features, suggestions and bugs create an issue on GitHub. If you have any questions check and ask questions on community page Stack Overflow .
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            Install
          • PyPI

            pip install prolif

          • CLONE
          • HTTPS

            https://github.com/chemosim-lab/ProLIF.git

          • CLI

            gh repo clone chemosim-lab/ProLIF

          • sshUrl

            git@github.com:chemosim-lab/ProLIF.git

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