kandi X-RAY | Smiles2Monomers Summary
kandi X-RAY | Smiles2Monomers Summary
Smiles2Monomers is a software to infer monomeric structures from atomic structures of polymers. The structures are predicted by a two-step algorithm. First, all the candidates monomers are independantly searched and second, all the founded monomers are putted together in a non-overlapping tiling. For more details, please read the article. For speed performances during the search, we decided to pre-compute an index of the best way to search each monomer in polymers. So, each monomer have to be carve by boundary rules and ordered using frequences of atoms.
Top functions reviewed by kandi - BETA
- Command - line parser
- Calculate the coverage for a given Polymer
- Match all families in the polymer
- Recursive modulation
- Command line parser
- Generate a set of residues from a monomer
- Generate a residue from a rule
- Create a DFS from an atom node
- Extracts a Residue from a JSON representation
- Returns the coverage of a particular family
- Check if two segments are compatible
- Adds all hydrogens from the chem object
- Returns a string representation of the molecule
- Entry point for testing
- Command line entry point
- Main method for testing
- Extracts a Polymer object from a JSON object
- Create a bond
- Builds a contract for unknown nodes
- Create the monomers list
- Construct a FamilyRecords object from a JSON object
- Generate JSON array for residues
- Creates the pepideInfos
- Extracts a coverage object from a JSON object
- Performs a match for a given family
- Main method to read all the peptides from the command line arguments
Smiles2Monomers Key Features
Smiles2Monomers Examples and Code Snippets
Trending Discussions on Genomics
I´m working with two text files that look like this: File 1...
ANSWERAnswered 2022-Apr-09 at 00:49
Perhaps you are after this?
I'm using the software plink2 (https://www.cog-genomics.org/plink/2.0/) and I'm trying to iterate over 3 variables.
This software admits an input file with .ped extention file and an exclude file with .txt extention which contains a list of names to be excluded from the input file.
The idea is to iterate over the input files and then over exclude files to generate single outputfiles.
- Input files: Highland.ped - Midland.ped - Lowland.ped
- Exclude-map files: HighlandMidland.txt - HighlandLowland.txt - MidlandLowland.txt
- Output files: HighlandMidland - HighlandLowland - MidlandHighland - MidlandLowland - LowlandHighland - LowlandMidland
The general code is:...
ANSWERAnswered 2021-Dec-09 at 23:50
Honestly, I think your current code is quite clear; but if you really want to write this as a loop, here's one possibility:
I am making a code which takes in jumble word and returns a unjumbled word , the data.json contains a list and here take a word one-by-one and check if it contains all the characters of the word and later checking if the length is same , but the problem is when i enter a word as helol then the l is checked twice and giving me some other outputs including the main one(hello). i know why does it happen but i cant get a fix to it...
ANSWERAnswered 2021-Nov-25 at 18:33
As I understand it you are trying to identify all possible matches for the jumbled string in your list. You could sort the letters in the jumbled word and match the resulting list against sorted lists of the words in your data file.
I am trying to use plink1.9 to split multiallelic into biallelic. The input is that...
ANSWERAnswered 2021-Nov-17 at 09:45
I used bcftools to complete the task.
I have a FASTA file that has about 300000 sequences but some of the sequences are like these...
ANSWERAnswered 2021-Oct-12 at 20:28
You can match your non-X containing FASTA entries with the regex
>.+\n[^X]+\n. This checks for a substring starting with
> having a first line of anything (the FASTA header), which is followed by characters not containing an X until you reach a line break.
For example, I have two strings:...
ANSWERAnswered 2021-Oct-04 at 22:27
For your example your pattern would be:
I am currently trying to run genomic analyses pipelines using Hail(library for genomics analyses written in python and Scala). Recently, Apache Spark 3 was released and it supported GPU usage.
I tried spark-rapids library start an on-premise slurm cluster with gpu nodes. I was able to initialise the cluster. However, when I tried running hail tasks, the executors keep getting killed.
On querying in Hail forum, I got the response that
That’s a GPU code generator for Spark-SQL, and Hail doesn’t use any Spark-SQL interfaces, only the RDD interfaces.
So, does Spark3 not support GPU usage for RDD interfaces?...
ANSWERAnswered 2021-Sep-23 at 05:53
As of now, spark-rapids doesn't support GPU usage for RDD interfaces.
Apache Spark 3.0+ lets users provide a plugin that can replace the backend for SQL and DataFrame operations. This requires no API changes from the user. The plugin will replace SQL operations it supports with GPU accelerated versions. If an operation is not supported it will fall back to using the Spark CPU version. Note that the plugin cannot accelerate operations that manipulate RDDs directly.
Here, an answer from spark-rapids team
We do not support running the RDD API on GPUs at this time. We only support the SQL/Dataframe API, and even then only a subset of the operators. This is because we are translating individual Catalyst operators into GPU enabled equivalent operators. I would love to be able to support the RDD API, but that would require us to be able to take arbitrary java, scala, and python code and run it on the GPU. We are investigating ways to try to accomplish some of this, but right now it is very difficult to do. That is especially true for libraries like Hail, which use python as an API, but the data analysis is done in C/C++.
I have 1500 files with the same format (the .scount file format from PLINK2 https://www.cog-genomics.org/plink/2.0/formats#scount), an example is below:...
ANSWERAnswered 2021-Sep-07 at 11:10
I have been implementing a suite of RecordBatchReaders for a genomics toolset. The standard unit of work is a RecordBatch. I ended up implementing a lot of my own compression and IO tools instead of using the existing utilities in the arrow cpp platform because I was confused about them. Are there any clear examples of using the existing compression and file IO utilities to simply get a file stream that inflates standard zlib data? Also, an object diagram for the cpp platform would be helpful in ramping up....
ANSWERAnswered 2021-Jun-02 at 18:58
Here is an example program that inflates a compressed zlib file and reads it as CSV.
No vulnerabilities reported
You can use Smiles2Monomers like any standard Java library. Please include the the jar files in your classpath. You can also use any IDE and you can run and debug the Smiles2Monomers component as you would do with any other Java program. Best practice is to use a build tool that supports dependency management such as Maven or Gradle. For Maven installation, please refer maven.apache.org. For Gradle installation, please refer gradle.org .
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