syba | Synthetic Bayesian Classification
kandi X-RAY | syba Summary
kandi X-RAY | syba Summary
syba is a Python library. syba has no bugs, it has no vulnerabilities, it has build file available, it has a Strong Copyleft License and it has low support. You can download it from GitHub.
SYnthetic BAyesian classifier (SYBA) is a Python package for the classification of organic compounds as easy-to-synthesize (ES) or hard-to-synthesize (ES). SYBA is a fragment-based method. The molecule is decomposed into ECFP4-like fragments, a fragment score is assigned to each fragment and all fragment scores are summed up to give the resulting SYBA score. If SYBA score is positive, the molecule is considered to be ES, otherwise it is considered to be HS. Fragment scores are the part of the SYBA algorithm and they were obtained by the analysis of the frequency of fragments in the databases of ES and HS compounds. ES compounds were obtained by a random selection from the ZINC15 [database, HS compounds were generated by the Nonpher [approach. More details can be found in SYBA [as soon as accepted] and Nonpher [papers.
SYnthetic BAyesian classifier (SYBA) is a Python package for the classification of organic compounds as easy-to-synthesize (ES) or hard-to-synthesize (ES). SYBA is a fragment-based method. The molecule is decomposed into ECFP4-like fragments, a fragment score is assigned to each fragment and all fragment scores are summed up to give the resulting SYBA score. If SYBA score is positive, the molecule is considered to be ES, otherwise it is considered to be HS. Fragment scores are the part of the SYBA algorithm and they were obtained by the analysis of the frequency of fragments in the databases of ES and HS compounds. ES compounds were obtained by a random selection from the ZINC15 [database, HS compounds were generated by the Nonpher [approach. More details can be found in SYBA [as soon as accepted] and Nonpher [papers.
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Support
syba has a low active ecosystem.
It has 13 star(s) with 10 fork(s). There are 5 watchers for this library.
It had no major release in the last 6 months.
There are 2 open issues and 1 have been closed. On average issues are closed in 5 days. There are 1 open pull requests and 0 closed requests.
It has a neutral sentiment in the developer community.
The latest version of syba is current.
Quality
syba has 0 bugs and 0 code smells.
Security
syba has no vulnerabilities reported, and its dependent libraries have no vulnerabilities reported.
syba code analysis shows 0 unresolved vulnerabilities.
There are 0 security hotspots that need review.
License
syba is licensed under the GPL-3.0 License. This license is Strong Copyleft.
Strong Copyleft licenses enforce sharing, and you can use them when creating open source projects.
Reuse
syba releases are not available. You will need to build from source code and install.
Build file is available. You can build the component from source.
Installation instructions, examples and code snippets are available.
Top functions reviewed by kandi - BETA
kandi has reviewed syba and discovered the below as its top functions. This is intended to give you an instant insight into syba implemented functionality, and help decide if they suit your requirements.
- Process a mol_supplier file
- Return the shell environment for a molecule
- Get a list of all fragment profiles
- Predict the score of a molecule
- Compute the chiral score for a Compound
- Writes a score file
- Calculates the score of a given count
- Fits the default score
- Fits from a count file
- Calculate the score of a molecule with only present fragments
- Generates Molecule from a file
Get all kandi verified functions for this library.
syba Key Features
No Key Features are available at this moment for syba.
syba Examples and Code Snippets
No Code Snippets are available at this moment for syba.
Community Discussions
No Community Discussions are available at this moment for syba.Refer to stack overflow page for discussions.
Community Discussions, Code Snippets contain sources that include Stack Exchange Network
Vulnerabilities
No vulnerabilities reported
Install syba
SYBA is distributed as a Conda package. Conda is an open source package management system and environment management system that makes setting up a development environment for any project very easy. To install Conda package, you have to get either full Anaconda [https://www.anaconda.com/] distribution or its lightweight variant, Miniconda [https://docs.conda.io/en/latest/miniconda.html]. SYBA is installed from Anaconda/Miniconda by running the following command from the Linux terminal:.
Once you have RDKit[https://github.com/rdkit/rdkit] installed, you can install SYBA from its directory with the following command:.
SYBA input is a CSV (comma-separated value) file consisting of the following columns: CMPND_ID,SMILES,OTHER_COLUMNS. OTHER_COLUMNS can contain any additional data and these columns are skipped. Output is a CSV file in the format ID,SMILES,SYBA_SCORE. SYBA reflects how confident the classifier is with its prediction (i.e., SYBA score can't be considered as a measure of the ease of synthesis). Negative SYBA values mean a hard-to-synthesize compound and positive mean an easy-to-synthesize one.
Once you have RDKit[https://github.com/rdkit/rdkit] installed, you can install SYBA from its directory with the following command:.
SYBA input is a CSV (comma-separated value) file consisting of the following columns: CMPND_ID,SMILES,OTHER_COLUMNS. OTHER_COLUMNS can contain any additional data and these columns are skipped. Output is a CSV file in the format ID,SMILES,SYBA_SCORE. SYBA reflects how confident the classifier is with its prediction (i.e., SYBA score can't be considered as a measure of the ease of synthesis). Negative SYBA values mean a hard-to-synthesize compound and positive mean an easy-to-synthesize one.
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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