Search Results for "build"

- This Software was made with an intention to make QSAR/QSPR development more efficient and reproducible. - Published in ACS, Journal of Chemical Information and Modeling . Link : https://pubs.acs.org/doi/10.1021/acs.jcim.4c02372 - Simple to use and no compromise on essential features necessary to make reliable QSAR models. - From Generating Reliable ML Based QSAR Models to Developing Your Own QSAR WebApp. For any feedback or queries, contact kabeermuzammil614@gmail.com - Available on...

A perl molecular toolkit designed to assist in general molecular modelling activities. Silico provides file format conversion, molecular manipulation and analysis and a simple way to write wrapper scripts around other preexisting software packages.

This app allows build by introducing chemical compunds or import from a database equations of chemical reactions and balance them. Also it makes stoichiometric calculations with the balanced equation Do stoichiometric calculations on the balanced equation. Results can be saved in a text file. Also, there is an editable database of chemical elements.

ASCEND is a modelling environment and solver for large or small systems of non-linear equations, for use in engineering, thermodynamics, chemistry, physics, mathematics and biology. Solvers for both steady and dynamic (NLA & DAE) problems, are provid

...The system holds atoms and bonds as entities in the rdbms, this makes it possible to have properties recorded using foreign keys and referential integrity. Apache Torque is used for database access. The build system of the project makes it possible to add properties directly to the molecule/atom/bond tables. This makes it more flexible than systems where structures are saved as monolithic blobs in a single table.

ToxOtis is a Java interface to the predictive toxicology services of OpenTox. ToxOtis is being developed to help both those who need a painless way to consume OpenTox web services and for ambitious service providers...

Cca-forum unifies the Common Component Architecture tools and tutorial. It includes the CCA specifications, the Ccaffeine framework for HPC, and related tools. These support multilanguage scientific and parallel computing.

QSAR is a project that aims to build a GUI that enables people to build quantitative structure activity (or property) relationship models. It will use parts of CDK (cdk.sf.net), JOELib (joelib.sf.net), R (www.r-project.org) and other projects.

Tools to build molecular-docking activity prediction models by PLS regression with iterative training and pose-selection. Descriptors include (i) docking score(s), (ii) pharmacophore features, (iii) multi-feature descriptors learned by decision trees.

BrennerMD is a public domain Fortran molecular dynamics program by Donald Brenner and other people. This project is to maintain the original source code and to build a Python interface on top of it.

REMD toolkit is designed as a C++ framework to build a replica-exchange molecular dynamics (REMD) program, suitable for solving the multiple-minima problem that prevents accurate estimation of thermodynamical properties.