Ecosyste.ms: Awesome

https://github.com/unixjunkie/parany

Parallelize _anything_ //

multi-processing ocaml-library parallel-computing stream-processing

Last synced: 28 Oct 2024

https://github.com/unixjunkie/fasmifra

Molecular Generation by Fast Assembly of SMILES Fragments

cadd deepsmiles distribution-matching molecular-fragments molecular-generation smiles

Last synced: 15 Nov 2024

https://github.com/unixjunkie/dolog

A dumb OCaml logger

logger logging minimalist ocaml-library

Last synced: 28 Oct 2024

https://github.com/UnixJunkie/minicli

Minimalist OCaml library for command line parsing

cli command-line-interface command-line-parsing minimalist ocaml-library

Last synced: 02 Nov 2024

https://github.com/unixjunkie/minicli

Minimalist OCaml library for command line parsing

cli command-line-interface command-line-parsing minimalist ocaml-library

Last synced: 28 Oct 2024

https://github.com/unixjunkie/bisec-tree

Bisector tree implementation in OCaml

bisector-tree distance metric nearest-neighbor-search nearest-neighbours ocaml-library point-cloud point-query range-query static-spatial-indexing

Last synced: 08 Nov 2024

https://github.com/unixjunkie/daft

DAFT Allows File Transfers

cli cryptography distributed-file-system ocaml-program user-space

Last synced: 15 Oct 2024

https://github.com/unixjunkie/smi2sdf3d

3D diverse conformers generation using rdkit

3d chemoinformatics conformer ligand python-script rdkit sdf smi smiles

Last synced: 08 Nov 2024

https://github.com/unixjunkie/molenc

MolEnc: a molecular encoder using rdkit and OCaml.

atom-pairs chemical-fingerprint chemoinformatics counted-unfolded-fingerprint lbvs molecular-encoding ocaml-program pharmacophore-points python-script qsar rdkit signature-molecular-descriptor

Last synced: 08 Nov 2024

https://github.com/unixjunkie/vp-tree

Vantage point tree implementation in OCaml

distance metric nearest-neighbor-search ocaml-library point-query spatial-indexing vantage-point-tree

Last synced: 15 Oct 2024

https://github.com/unixjunkie/acpc

Chemoinformatics tool for ligand-based virtual screening

chemoinformatics lbvs ligand ocaml partial-charges

Last synced: 15 Oct 2024

https://github.com/unixjunkie/dimorphite_dl

Mirror of https://git.durrantlab.pitt.edu/jdurrant/dimorphite_dl/

ph-range protonation

Last synced: 15 Oct 2024

https://github.com/unixjunkie/interval-tree

tree for float intervals

interval-tree ocaml-library

Last synced: 15 Oct 2024

https://github.com/unixjunkie/cpmlib

Classification and Regression Performance Metrics library

auc bedroc classification enrichment-factor mcc ranking roc score-label

Last synced: 15 Oct 2024

https://github.com/unixjunkie/dokeysto

The dumb OCaml key-value store

hash-table key-value-store lz4-compression nosql ocaml-library persistent-storage tokyocabinet

Last synced: 15 Oct 2024

https://github.com/unixjunkie/orxgboost

Gradient boosting for OCaml using the R xgboost package under the carpet

classification gradient-boosted-trees gradient-boosting machine-learning ocaml-library r regression xgboost

Last synced: 15 Oct 2024

https://github.com/unixjunkie/lz4-chans

open/close binary channels with LZ4 compression in the background

channels lz4-compression ocaml-library unix

Last synced: 15 Oct 2024

https://github.com/unixjunkie/bytearray

Efficient OCaml marshaling to and from bigarrays

bigarray marshal ocaml-library

Last synced: 15 Oct 2024

https://github.com/unixjunkie/phashtbl

Minimalist persistent hashtbl OCaml library

dbm hash-table ocaml-library persistent

Last synced: 15 Oct 2024

https://github.com/unixjunkie/orf

OCaml Random Forests

bagging bootstrap-aggregation classification machine-learning ocaml-library out-of-bag random-forests regression statistical-modeling

Last synced: 15 Oct 2024

https://github.com/unixjunkie/mol2ecfp4

convert molecules to their ECFP4 fingerprint using rdkit

ecfp4 mol2 python-script rdkit sdf

Last synced: 15 Oct 2024

https://github.com/unixjunkie/align-it

backup of silicos-it's align-it-1.0.4

lbvs ligand pharmacophore

Last synced: 15 Oct 2024

https://github.com/unixjunkie/consent

ligand-based virtual screening with consensus queries

chemical chemoinformatics consensus ecfp4 fingerprint lbvs ligand maccs molprint2d ocaml

Last synced: 15 Oct 2024

https://github.com/unixjunkie/fragger

A protein fragments picker

database ocaml protein-design protein-fragments protein-fragments-picker rmsd

Last synced: 15 Oct 2024

https://github.com/unixjunkie/hts_shrink

Reference implementation of the Distance-Based Boolean Applicability Domain for HTS datasets

applicability-domain bandwidth-selection cadd chemoinformatics hts lbvs ocaml-program parzen-window qsar sample-selection

Last synced: 15 Oct 2024

https://github.com/unixjunkie/ocaml-ancient

trial at reviving the ancient library

ancient ancient-heap mmap ocaml-library shared-memory shm

Last synced: 15 Oct 2024

https://github.com/unixjunkie/cpu

Core pinning for OCaml

core-pinning high-performance-computing linux macosx parallel-programming

Last synced: 15 Oct 2024

https://github.com/unixjunkie/get_line

get line at index i from file f (a missing unix command); will crash early and loud if any problem on the contrary to awk

command-line-tool head strict tail unix-command

Last synced: 15 Oct 2024

https://github.com/unixjunkie/genspir

Function to generate almost uniformly points on a sphere

discretization ocaml-library sphere sphere-surface uniform

Last synced: 15 Oct 2024

https://github.com/unixjunkie/hoogle_for_ocaml

Same as https://www.haskell.org/hoogle/ but for OCaml programmers

hack ocaml opam search-engine

Last synced: 15 Oct 2024

https://github.com/unixjunkie/oranger

Thin OCaml wrapper for the ranger (C++) random forests implementation

classification ocaml-library random-forest ranger regression

Last synced: 15 Oct 2024

https://github.com/unixjunkie/ocamlmath

import of http://www.irem.sciences.univ-nantes.fr/Calcul/Ocaml/ocamlmath-0.4.tbz

Last synced: 15 Oct 2024

https://github.com/unixjunkie/chemoinfo_recipes

Command line recipes for the working chemoinformatician

chemaxon chemoinformatics howto ligand openbabel rdkit rmsd

Last synced: 15 Oct 2024

https://github.com/unixjunkie/opmer

OPAM repository tree fingerprinter and differ using a Merkle tree

Last synced: 15 Oct 2024

https://github.com/unixjunkie/omlr

OCaml wrapper on top of R to perform Multiple Linear Regression

linear-regression miltiple-linear-regression mlr ocaml-library

Last synced: 15 Oct 2024

https://github.com/unixjunkie/linwrap

Wrapper on top of liblinear-tools

classification l2-regularization liblinear linear-svm linear-svr logistic-regression lrl2 machine-learning ocaml-program

Last synced: 15 Oct 2024

https://github.com/unixjunkie/unix-fun

Some configuration files to make life under UNIX fun

Last synced: 15 Oct 2024

https://github.com/unixjunkie/vector3

module for 3D vectors (implemented as a record of x, y and z floats)

3d ocaml-library vector

Last synced: 15 Oct 2024

https://github.com/unixjunkie/slist

Skip list implementation in OCaml

delete find insert ocaml-library randomized-binary-search-trees randomized-data-structure set set-operations skip-list

Last synced: 15 Oct 2024

https://github.com/unixjunkie/setcore

Deprecated; replaced by: https://github.com/UnixJunkie/cpu

Last synced: 15 Oct 2024

https://github.com/unixjunkie/rankers

Reference implementation of the Vanishing Ranking Kernels (VRK) method

applicability-domain bandwidth-selection cadd chemoinformatics classification hts kde lbvs ocaml-program qsar vrk

Last synced: 15 Oct 2024

https://github.com/unixjunkie/parpair

compute in parallel the application of one (or two) function(s) on a pair of elements

fork ocaml-library parallel-computing unix

Last synced: 15 Oct 2024

https://github.com/unixjunkie/edtsurf

mirror of https://zhanglab.ccmb.med.umich.edu/EDTSurf/

fast mesh-generation molecular-surface pdb

Last synced: 15 Oct 2024

https://github.com/unixjunkie/elekit2

EleKit2 computes the electrostatic complementarity between a docked ligand and its protein receptor

electrostatic-potential ligand protein sbvs similarity-score

Last synced: 15 Oct 2024

https://github.com/unixjunkie/line-oriented

OCaml library for basic operations on files made of lines of text

line-oriented list-operations ocaml-library text-files

Last synced: 15 Oct 2024

https://github.com/unixjunkie/pardi

Parallel and Distributed execution of command lines, pardi !

command-line command-line-tool distributed ocaml-program parallel

Last synced: 15 Oct 2024

https://github.com/unixjunkie/omg

mirror of Open Molecule Generator from https://git.code.sf.net/p/openmg/code

chemical-formula exhaustive-search molecular-generation

Last synced: 15 Oct 2024

https://github.com/unixjunkie/okdt

OCaml implementation of a kd-tree

Last synced: 15 Oct 2024

https://github.com/unixjunkie/durandal

Entropy-accelerated exact clustering of protein decoys (PDB files).

Last synced: 15 Oct 2024

https://github.com/unixjunkie/carbon

Incomplete SMILES parser

Last synced: 15 Oct 2024

https://github.com/unixjunkie/svmwrap

Wrapper on top of libsvm-tools

machine-learning ocaml-program regression statistical-modeling support-vector-machine svm

Last synced: 15 Oct 2024

https://github.com/unixjunkie/orsvm-e1071

Access the Linear or RBF kernel SVM from OCaml using the R e1071 or svmpath packages

binary-classifier classification libsvm linear-kernel ocaml-library r rbf-kernel svm svmpath

Last synced: 15 Oct 2024

https://github.com/unixjunkie/vdw_grid_bench

Van der Waals 3D grid initialization benchmark

computational-chemistry high-performance-computing molecular-mechanics ocaml-program van-der-waals

Last synced: 15 Oct 2024

https://github.com/unixjunkie/sa_score

Synthetic Accessibility (SA) score

Last synced: 15 Oct 2024

https://github.com/unixjunkie/ligprep

LigGrep is a program for identifying docked poses that participate in user-specified receptor/ligand interactions. It evaluates each docked pose and outputs the names of the compounds with poses that pass all filters.

docking post-processing sbvs

Last synced: 15 Oct 2024

https://github.com/unixjunkie/setop

set operations on unsorted text file lines, a missing UNIX command

Last synced: 15 Oct 2024

https://github.com/unixjunkie/standardizer

almost mirror of https://github.com/flatkinson/standardiser

Last synced: 15 Oct 2024

https://github.com/unixjunkie/deepchem-playground

some scripts using deepchem

chemoinformatics classification deep-learning deepchem early-stopping tox21 toxicity-prediction

Last synced: 15 Oct 2024

https://github.com/unixjunkie/pharmer

mirror of https://svn.code.sf.net/p/pharmer/code/trunk

Last synced: 15 Oct 2024

https://github.com/unixjunkie/gram-matrix-bench

Performance benchmark for Parmap and Parany

benchmark gram-matrix hpc ocaml-program parallel-computing parany parmap performance

Last synced: 15 Oct 2024

https://github.com/unixjunkie/elekit

EleKit measures the similarity of electrostatic potentials between a small molecule and a protein.

electrostatic-potential ligand protein sbvs similarity-score

Last synced: 15 Oct 2024

https://github.com/unixjunkie/orrandomforest

OCaml wrapper to the R randomForest package

bagging classification feature-importance ocaml-library r random-forest regression

Last synced: 15 Oct 2024

https://github.com/unixjunkie/ofts

OCaml fuzzy type search

command-line-tool hoogle ocaml ocaml-program search-engine types

Last synced: 15 Oct 2024

https://github.com/unixjunkie/nfsopam

wrapper shell script to run opam faster when your $HOME is served via NFS

nfs ocaml opam

Last synced: 15 Oct 2024

https://github.com/unixjunkie/onelist

OCaml implementation of a never empty list

list never-empty ocaml-library

Last synced: 15 Oct 2024

https://github.com/unixjunkie/batpp

A dumb, source to source, preprocessor for OCaml code

Last synced: 15 Oct 2024

https://github.com/unixjunkie/autodock-vina

mirror of vina.scripps.edu/download v1.1.2

autodock-vina docking docking-application sbvs

Last synced: 15 Oct 2024

https://github.com/unixjunkie/paf

Pipes and forks

Last synced: 15 Oct 2024

https://github.com/unixjunkie/odnnr

Regressor in OCaml using a Deep Neural Network

Last synced: 15 Oct 2024

https://github.com/unixjunkie/opdb

Some PDB parsing bricks in OCaml

Last synced: 15 Oct 2024

https://github.com/unixjunkie/mini-ml-exercise

a toy compiler training project

Last synced: 15 Oct 2024

https://github.com/unixjunkie/ocamlpvm

PVM bindings for OCaml

Last synced: 15 Oct 2024

https://github.com/unixjunkie/meta-caret

OCaml wrapper for the R caret package

Last synced: 15 Oct 2024

https://github.com/unixjunkie/novartis-realistic-train-test-split

Comes from https://pubs.acs.org/doi/10.1021/acs.jcim.9b00375

butina clustering qsar test train

Last synced: 15 Oct 2024

https://github.com/unixjunkie/mol2-file-format-spec

MOL2 file format specification

file-format mol2 reference-documentation specification

Last synced: 15 Oct 2024

https://github.com/unixjunkie/lbvs_no_decoys

Two datasets for Ligand-Based Virtual Screening benchmarking without decoys

chemoinformatics dataset lbvs

Last synced: 15 Oct 2024

https://github.com/unixjunkie/mipgen

Simple Molecular Interaction Potential Generator in Python (mirror of https://sourceforge.net/projects/mipgen/)

Last synced: 15 Oct 2024

https://github.com/unixjunkie/interlig

mirror of https://bitbucket.org/clami66/interlig

Last synced: 15 Oct 2024

https://github.com/unixjunkie/durandal_qcp

Durandal exact clustering for protein decoys using QCP RMSD

Last synced: 15 Oct 2024

https://github.com/unixjunkie/findrotatable

findrotatable.pl

Last synced: 15 Oct 2024

https://github.com/unixjunkie/create-ocaml-pkg

how to quickly get an rpm or deb package for a recent version of the compiler

Last synced: 15 Oct 2024

https://github.com/unixjunkie/arpeggio

mirror of https://bitbucket.org/harryjubb/arpeggio

Last synced: 15 Oct 2024

https://github.com/unixjunkie/tox21

My copy of the Tox21 dataset

Last synced: 15 Oct 2024

https://github.com/unixjunkie/oplsr

OCaml wrapper to the pls R package (Partial Least Squares / PLS regression)

ocaml-library partial-least-squares pls regression

Last synced: 15 Oct 2024

https://github.com/unixjunkie/aricomp

an arithmetic compressor

compression lossless ocaml-library rational-numbers

Last synced: 15 Oct 2024

https://github.com/unixjunkie/pychem

backup copy of https://code.google.com/archive/p/pychem/downloads

chemoinformatics molecular-descriptors

Last synced: 15 Oct 2024

https://github.com/unixjunkie/par

Execute shell commands in a parallel and/or distributed way

bag-of-tasks command-line-tool distributed-computing parallel-computing parameter-sweep python-program

Last synced: 08 Nov 2024

https://github.com/unixjunkie/rvm

Ranking Vector Machine

classification cpp-program rvm

Last synced: 15 Oct 2024

https://github.com/unixjunkie/fconv

optimal superposition of small molcules (mirror of http://pc1664.pharmazie.uni-marburg.de/drugscore/fconv_download.php)

Last synced: 15 Oct 2024

https://github.com/unixjunkie/open3dalign

mirror of https://svn.code.sf.net/p/open3dalign/open3dalign_svn/trunk

Last synced: 15 Oct 2024

https://github.com/unixjunkie/string_starts_with_bench

some bench for batteries

Last synced: 15 Oct 2024

https://github.com/unixjunkie/vantage_point_tree_from_codepad

Vantage point tree (vp-tree) implementation in OCaml, original comes from http://codepad.org/F1hckj5K

Last synced: 15 Oct 2024

https://github.com/unixjunkie/open3dqsar

mirror of https://svn.code.sf.net/p/open3dqsar/open3dqsar_svn/trunk

Last synced: 15 Oct 2024

https://github.com/unixjunkie/batlist_bench_01

benchmarks for BatList's favg and fsum

Last synced: 15 Oct 2024

https://github.com/unixjunkie/acp4

Coming soon...

Last synced: 15 Oct 2024

https://github.com/unixjunkie/tox21baseline

mirror of https://spotlite.nih.gov/opensource/tox21baseline.git

Last synced: 15 Oct 2024

https://github.com/unixjunkie/redit

remote editing of a file; only deltas are transfered upon local save

Last synced: 15 Oct 2024

https://github.com/unixjunkie/rdock

mirror of https://sourceforge.net/projects/rdock/

Last synced: 15 Oct 2024

https://github.com/unixjunkie/strip-it

backup of silicos-it's strip-it-1.0.2

Last synced: 15 Oct 2024

https://github.com/unixjunkie/pli

mirror of https://bitbucket.org/AstexUK/pli

Last synced: 15 Oct 2024