236 Open source projects that are alternatives of or similar to mddatasetbuilder

Molecular dynamics simulation software

A curated list of Python packages related to chemistry

The chemistry library you were waiting for

Teaching Utility for Classical Atomistic Simulation.

Pytorch differentiable molecular dynamics

Monte Carlo and Molecular Dynamics Simulation Package

Notebook-integrated tools for molecular simulation and visualization

Tensorflow + Molecules = TensorMol

XDrawChem is a two-dimensional molecule drawing program.

organic chemistry reaction prediction using NMT with Attention

Learn Markdown. Persian and English version.

active learning for accelerated high-throughput virtual screening

Proton Exchange Membrane (PEM) Fuel Cell Dataset

Fast and scalable uncertainty quantification for neural molecular property prediction, accelerated optimization, and guided virtual screening.

A hierarchical, component based molecule builder

APBS & PDB2PQR - software for biomolecular electrostatics and solvation

Weighted Ensemble simulation framework in Python

GUI for OPEM library

NequIP is a code for building E(3)-equivariant interatomic potentials

Print Markdown to a paper in your terminal

Python for chemoinformatics

Version 3 of Chem4Word - A Chemistry Add-In for Microsoft Word

Physical validation of molecular simulations

QUICK: A GPU-enabled ab intio quantum chemistry software package

A python package for Abel and inverse Abel transforms

Documentation for dahliaOS

Fermi quantum chemistry program

Contact map analysis for biomolecules; based on MDTraj

Packmol - Initial configurations for molecular dynamics simulations

Quickly generate, start and analyze benchmarks for molecular dynamics simulations.

Modeling molecular ensembles with scalable data structures and parallel computing

Generate input parameters and coordinates for atomistic and coarse-grained simulations of polymers, ssDNA, and carbohydrates

Ideas for chemical similarity searches in MongoDB.

A library for using chemistry in your applications

Flexible implementation of cell lists to map the calculations of particle-pair dependent functions, such as forces, energies, neighbour lists, etc.

A mobile chemistry calculator with Flutter.

A Python library and command line interface for automated free energy calculations

Animation engine for explanatory chemistry videos

Generates tabs for consecutive markdown code blocks

Periodic table, physical constants, and molecule parsing for quantum chemistry.

A Docker-based, cloudable platform for the development of chemoinformatics-centric web applications and microservices.

SpectroChemPy is a framework for processing, analyzing and modeling spectroscopic data for chemistry with Python

WhatsApp Bot Using Baileys Library

Safety first markdown rendering

A box-model that automatically creates and solves equations used to describe the evolution in atmospheric composition using Python with Numba and, optionally, Fortran.

Quantum mechanic mass spectrometry calculation program

Learn the basics of chemistry doing the tests and using the periodic table

A package for atom-typing as well as applying and disseminating forcefields

Deep learning for molecules and materials book

🧪📈 🐍. The purpose of the panel-chemistry project is to make it really easy for you to do DATA ANALYSIS and build powerful DATA AND VIZ APPLICATIONS within the domain of Chemistry using using Python and HoloViz Panel.

A PyTorch Implementation of "Optimization of Molecules via Deep Reinforcement Learning".

sphinx builder that outputs jekyll compatible markdown files with frontmatter

Tool to build force field input files for molecular simulation.

The last Markdown editor, ever.

Markdown Crash Course. Learn Markdown language on a simple way.

Quickstart Python tutorials helping molecular dynamics practitioners get up to speed with OpenMM

extract and tweak data from electrochemical tests of cells

Angular (>=2) integration for Showdown

Chemical Structure Builder with Swift & iOS ⚛️🧪

😎 A curated list of awesome Molecular Dynamics libraries, tools and software.