33 dependents
| Package | Description | Downloads/month |
|---|---|---|
| HBAT 2: A Python Package to analyse Hydrogen Bonds and Other Non-covalent Intera... | 23K | |
| MoleditPy -- A cross-platform, simple, and intuitive molecular editor built in P... | 15K | |
| an automatic reaction network generator for reactive molecular dynamics simulati... | 10K | |
| OFFICIAL: AnteChamber PYthon Parser interfacE | 5K | |
| PSDI Scientific Data Format Conversion Tool | 3K | |
| molSimplify code | 1K | |
| A script to build reference datasets for training neural network potentials from... | 1K | |
| MLinvitroTox performs high-throughput hazard-based prioritization of high-resolu... | 1K | |
| DELFIN is a modular computational chemistry platform that automates end-to-end m... | 1K | |
| ProDock | 1K | |
| DP-GEN: The deep potential generator | 981 | |
| A python package to deconstruct MOFs into building units, compute porosity, remo... | 962 | |
| A comprehensive Python package for molecular structure-activity relationship (QS... | 679 | |
| Library for COmpound Filtering via Fragment-based Efficient Evaluation | 663 | |
| Python script that receives a molecular dynamics or Monte Carlo trajectory and p... | 529 | |
| A script to run Gaussian automatically. | 478 | |
| Select materials to output molecules similar to the target molecule with MCTS So... | 439 | |
| Efficient and accurate virtual screening via docking-guided binding prediction w... | 429 | |
| Generate cache assets from MetaNetX content. | 412 | |
| A Python package for molecular docking | 381 | |
| キラル光学特性解析のための Gaussian バインディング CLI | 374 | |
| QM40 is a QMx type of dataset which includes 150K molecules optimized from B3LYP... | 253 | |
| Set of methods to parse, annotate, and calculate features of TCR structures | 237 | |
| Dok2any is a small Python package designed to convert dok files generated by LeD... | 228 | |
| Create simulation boxes for LAMMPS. | 222 | |
| Reaction Data and Molecular Conformers (RDMC) is a package dealing with reaction... | 205 | |
| This repository contains the implementation of the Multi-view Molecular Embeddin... | 179 | |
| Chemical structure generator from SMILES strings. | 155 | |
| Skeleton project created by Python Project Wizard (ppw). | 146 | |
| QM-based enzyme model generation and validation. | 121 | |
| Molecular docking module for bio-analyze. | 108 | |
| Library for loading, manipulating, and saving chemical files of various formats. | 100 | |
| Auxiliary tools for Rankadmet | 73 |
