mawansui / pubchemprops

Related projects ⓘ

Alternatives and complementary repositories for pubchemprops

• lmmpf / PyAutoFEP
  PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods
  ☆74Updated last year
• czodrowskilab / Machine-learning-meets-pKa
  ☆71Updated last year
• patonlab / CASCADE
  CAlculation of NMR Chemical Shifts using Deep LEarning
  ☆58Updated last year
• mcsorkun / ChemPlot
  A python package for chemical space visualization.
  ☆116Updated 4 months ago
• liutairan / eMolFrag
  eMolFrag is a molecular fragmentation tool based on BRICS algorithm written in Python.
  ☆48Updated 4 years ago
• cole-group / FEgrow
  An Open-Source Molecular Builder and Free Energy Preparation Workflow
  ☆119Updated last week
• connorcoley / scscore
  ☆93Updated 3 years ago
• suneelbvs / rdkit_tutorials
  rdKit basics (provided jupyter notebooks are custom curated and will help the users to start working on rdKit)
  ☆28Updated last year
• ccdc-opensource / csd-python-api-scripts
  Example scripts using the CSD Python API
  ☆60Updated this week
• IFMlab / ChemFlow
  Computational Chemistry Workflows
  ☆54Updated 2 years ago
• callumjd / AMBER-Membrane_protein_tutorial
  Tutorial on the setup and simulation of a membrane protein with AMBER Lipid21 and PACKMOL-Memgen
  ☆53Updated last year
• MolecularAI / reaction_utils
  Utilities for working with datasets of chemical reactions, reaction templates and template extraction.
  ☆65Updated last month
• reymond-group / drfp
  An NLP-inspired chemical reaction fingerprint based on basic set arithmetic.
  ☆61Updated last year
• MDAnalysis / WorkshopMDMLEdinburgh2022
  ☆64Updated 10 months ago
• fhh2626 / BFEE2
  binding free energy estimator 2
  ☆108Updated 2 weeks ago
• huichenggong / Learning-Computation-with-Chenggong
  ☆39Updated 4 months ago
• PatWalters / kmeans
  K-means clustering
  ☆21Updated 3 years ago
• PatWalters / chem_tutorial
  ☆89Updated 2 years ago
• dptech-corp / Uni-pKa
  The official repository of Uni-pKa
  ☆35Updated 3 months ago
• OBrink / DECIMER.ai
  This repository contains the code for https://decimer.ai
  ☆38Updated last year
• NNairIITK / Enhanced_Sampling_Methods_Tutorials
  Tutorials of few enhanced sampling methods along with bash script to run the method in a single shot..
  ☆41Updated 3 years ago
• MiaoLab20 / gamd-openmm
  Gaussian Accelerated Molecular Dynamics (GaMD) is a computational method for both unconstrained enhanced sampling and free energy calcula…
  ☆70Updated 5 months ago
• DrrDom / rdkit-scripts
  rdkit scripts making life easier
  ☆60Updated last month
• apahl / rdkit_ipynb_tools
  RDKit Tools for the IPython Notebook
  ☆45Updated 6 years ago
• CharlesHahn / DuIvyTools
  A Tool to process and visualize the results of molecular dynamics simulations(GROMACS).
  ☆62Updated 3 months ago
• mordred-descriptor / mordred-web
  mordred web interface
  ☆13Updated last year
• kmansouri / OPERA
  Free and open-source application (command line and GUI) providing QSAR models predictions as well as applicability domain and accuracy as…
  ☆98Updated last month
• CDDLeiden / QSPRpred
  A tool for creating Quantitative Structure Property/Activity Relationship (QSPR/QSAR) models.
  ☆51Updated last month
• cosconatilab / PyRMD
  AI-powered Virtual Screening
  ☆83Updated last year
• tbereau / auto_martini
  Automatic MARTINI parametrization of small organic molecules
  ☆61Updated 2 weeks ago