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13 search results found

A Python library which allows construction and manipulation of complex molecules, as well as automatic molecular design and the creation of molecular databases.

CReM: chemically reasonable mutations framework

LVPP sigma-profile database + COSMO-SAC parametrizations

Cypher.js ⭐ 49

Cypher graph database for Javascript

Guthriesolv ⭐ 29

Experimental small molecule hydration free energy dataset

Ansible Mongodb ⭐ 23

📗 Ansible role to setup a MongoDB with replica set support

A cross-platform application for visualization of molecular databases.

Generate canonical molecule identifiers for quantum chemistry database

Ansible Role Mysql ⭐ 16

Install and configure mysql on your system.

Chemoinformatics tool for ligand-based virtual screening

Materials Project Tool : An useful tool for manipulating, analying and visualization input and output of materials simulation codes.

Refinement of disordered structures with SHELXL

Ansible Role Scripts ⭐ 5

Place scripts on your system.

Autolearning ⭐ 5

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1-13 of 13 search results

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